(2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride

C19H28ClN3O2 — CID 11653500

IUPAC(2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride
SMILESCl.O=C(NCNC1C2CNCC21)[C@@](O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C19H27N3O2.ClH/c23-18(22-12-21-17-15-10-20-11-16(15)17)19(24,14-8-4-5-9-14)13-6-2-1-3-7-13;/h1-3,6-7,14-17,20-21,24H,4-5,8-12H2,(H,22,23);1H/t15?,16?,17?,19-;/m1./s1
InChIKeySMPSRLXDNPVGDS-SHJDDOMSSA-N
MW365.91 g/mol
LogP1.37
Rot. Bonds6

About (2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride

(2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride (PubChem CID 11653500) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is (2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride
PubChem CID11653500
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name(2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride
SMILESCl.O=C(NCNC1C2CNCC21)[C@@](O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C19H27N3O2.ClH/c23-18(22-12-21-17-15-10-20-11-16(15)17)19(24,14-8-4-5-9-14)13-6-2-1-3-7-13;/h1-3,6-7,14-17,20-21,24H,4-5,8-12H2,(H,22,23);1H/t15?,16?,17?,19-;/m1./s1
InChIKeySMPSRLXDNPVGDS-SHJDDOMSSA-N
XLogP1.37
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-cyclohexyl-2-hydroxy-2-phenylacetamide;hydrochloride
CID 11689131
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-cyclopropyl-2-hydroxy-2-phenylacetamide
CID 10468467
2-cyclohexyl-2-hydroxy-2-phenyl-N-[[[(1R,5S)-3-(pyridin-4-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]acetamide
CID 16717926
2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide
CID 16718142
(2R)-N-[[[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 16718276
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
2-cyclohexyl-2-hydroxy-2-phenyl-N-[4-(propan-2-ylamino)but-2-ynyl]acetamide;hydrochloride
CID 19775509
2-cyclopentyl-2-hydroxy-2-phenylacetohydrazide
CID 71945316
3-azabicyclo[3.2.1]octan-8-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11602361
(2S)-2-cyclopentyl-2-hydroxy-2-phenyl-N-[(3-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]acetamide
CID 69309723
2-cyclohexyl-2-hydroxy-2-phenyl-N-(4-piperidin-1-ylbut-2-ynyl)acetamide
CID 15023468
N-[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide
CID 68905775

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride?
The IUPAC name of (2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride (CID 11653500) is (2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride?
The canonical SMILES for (2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride is Cl.O=C(NCNC1C2CNCC21)[C@@](O)(c1ccccc1)C1CCCC1.
What is the InChIKey of (2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride?
The InChIKey is SMPSRLXDNPVGDS-SHJDDOMSSA-N. The full InChI is InChI=1S/C19H27N3O2.ClH/c23-18(22-12-21-17-15-10-20-11-16(15)17)19(24,14-8-4-5-9-14)13-6-2-1-3-7-13;/h1-3,6-7,14-17,20-21,24H,4-5,8-12H2,(H,22,23);1H/t15?,16?,17?,19-;/m1./s1.
What are the key properties of (2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride?
(2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride has a molecular weight of 365.91 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride is sourced from PubChem (CID 11653500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).