(2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide

C18H26N2O2 — CID 11233062

IUPAC(2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide
SMILESCC(C)[C@@](O)(C(=O)N(C)CC1[C@H]2CNC[C@@H]12)c1ccccc1
InChIInChI=1S/C18H26N2O2/c1-12(2)18(22,13-7-5-4-6-8-13)17(21)20(3)11-16-14-9-19-10-15(14)16/h4-8,12,14-16,19,22H,9-11H2,1-3H3/t14-,15+,16?,18-/m0/s1
InChIKeySDQYYVRXNKIPKG-ONYGOOLBSA-N
MW302.42 g/mol
LogP1.45
Rot. Bonds5

About (2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide

(2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide (PubChem CID 11233062) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide
PubChem CID11233062
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide
SMILESCC(C)[C@@](O)(C(=O)N(C)CC1[C@H]2CNC[C@@H]12)c1ccccc1
InChIInChI=1S/C18H26N2O2/c1-12(2)18(22,13-7-5-4-6-8-13)17(21)20(3)11-16-14-9-19-10-15(14)16/h4-8,12,14-16,19,22H,9-11H2,1-3H3/t14-,15+,16?,18-/m0/s1
InChIKeySDQYYVRXNKIPKG-ONYGOOLBSA-N
XLogP1.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid
CID 11641003
(2S)-N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2-(4-methylphenyl)-2-phenylacetamide
CID 11360090
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-2-hydroxy-3-methyl-2-phenylbutanamide;hydrochloride
CID 11544365
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid
CID 11640101
N-(cyclopropylmethyl)-2-hydroxy-N-methyl-2,2-diphenylacetamide
CID 110901041
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid
CID 11545379
N-[[(5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-3-methyl-2-phenylbutanamide
CID 69437634
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid
CID 11640190
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-ethyl-2-phenylsulfanylethanamine
CID 77085512
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-methyl-2-phenylpropanamide
CID 43594425
N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-cyclohexyl-2-hydroxy-2-phenylacetamide;hydrochloride
CID 11689131

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide?
The IUPAC name of (2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide (CID 11233062) is (2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide is CC(C)[C@@](O)(C(=O)N(C)CC1[C@H]2CNC[C@@H]12)c1ccccc1.
What is the InChIKey of (2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide?
The InChIKey is SDQYYVRXNKIPKG-ONYGOOLBSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-12(2)18(22,13-7-5-4-6-8-13)17(21)20(3)11-16-14-9-19-10-15(14)16/h4-8,12,14-16,19,22H,9-11H2,1-3H3/t14-,15+,16?,18-/m0/s1.
What are the key properties of (2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide?
(2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide has a molecular weight of 302.42 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide is sourced from PubChem (CID 11233062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).