Cyclobutanebutanamide, Β-Amino-Α-Hydroxy-, Hydrochloride (1:1)

CAS: 394735-23-0 | C8H17ClN2O2

2D Structure

Loading 3D structure...

CAS Registry Number: 394735-23-0

Molecular Formula: C8H17ClN2O2

Molecular Mass: 208.69 g/mol

Cyclobutanebutanamide, Β-Amino-Α-Hydroxy-, Hydrochloride (1:1)

Cyclobutanebutanamide, β-amino-α-hydroxy-, hydrochloride (1:1)

Cyclobutanebutanamide, β-amino-α-hydroxy-, monohydrochloride

3-Amino-4-cyclobutyl-2-hydroxybutanamide hydrochloride

SMILES:

Cl.N=C(O)C(O)C(N)CC1CCC1

InChI=1S/C8H16N2O2.ClH/c9-6(7(11)8(10)12)4-5-2-1-3-5;/h5-7,11H,1-4,9H2,(H2,10,12);1H

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	208.69 g/mol	CAS Common Chemistry
	208.6889999999999 g/mol	RDKit
	208.097855464 g/mol	RDKit
	208.689 g/mol	RDKit
	208.686 g/mol	chempirical lib
Canonical SMILES	Cl.O=C(N)C(O)C(N)CC1CCC1	CAS Common Chemistry
InChI	InChI=1S/C8H16N2O2.ClH/c9-6(7(11)8(10)12)4-5-2-1-3-5;/h5-7,11H,1-4,9H2,(H2,10,12);1H	CAS Common Chemistry
InChI Key	InChIKey=RPOOMVSVQPMDGI-UHFFFAOYSA-N	CAS Common Chemistry
Name	Cyclobutanebutanamide, β-amino-α-hydroxy-, hydrochloride (1:1)	CAS Common Chemistry
Heavy Atom Count	13	RDKit
Hydrogen Bond Acceptors	3	RDKit
	4	chempirical lib
Hydrogen Bond Donors	4	RDKit
	5	chempirical lib
Rotatable Bonds	4	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	90.33 Å²	RDKit
	78.48 Å²	chempirical lib
LogP	0.8218699999999998	RDKit
	0.8219	RDKit
	2.34	chempirical lib
Molar Refractivity	53.54370000000002	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.875	RDKit
	0.88	chempirical lib