N-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide

C18H23N3O2 — CID 141306060

IUPACN-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CC(c2ccc(C34CNCC3C4)cc2)C(=O)N1
InChIInChI=1S/C18H23N3O2/c1-11(22)20-9-15-6-16(17(23)21-15)12-2-4-13(5-3-12)18-7-14(18)8-19-10-18/h2-5,14-16,19H,6-10H2,1H3,(H,20,22)(H,21,23)/t14?,15-,16?,18?/m0/s1
InChIKeyXJTOVCKOSAVOPR-CKXUZFMQSA-N
MW313.40 g/mol
LogP0.66
Rot. Bonds4

About N-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide

N-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide (PubChem CID 141306060) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide
PubChem CID141306060
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CC(c2ccc(C34CNCC3C4)cc2)C(=O)N1
InChIInChI=1S/C18H23N3O2/c1-11(22)20-9-15-6-16(17(23)21-15)12-2-4-13(5-3-12)18-7-14(18)8-19-10-18/h2-5,14-16,19H,6-10H2,1H3,(H,20,22)(H,21,23)/t14?,15-,16?,18?/m0/s1
InChIKeyXJTOVCKOSAVOPR-CKXUZFMQSA-N
XLogP0.66
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 155803063
2-(Aminomethyl)-N-ethyl-1-phenylcyclopropane-1-carboxamide
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Butoxycarbonylpyrrolidine derivative, 15a
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acs.jmedchem.1c00409_ST.84
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CID 9925538
(6S,7S)-N-hydroxy-6-((R)-3-phenylpyrrolidine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
CID 16108943
(6S,7S)-N-hydroxy-6-(3-phenylpyrrolidine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
CID 44446843
(3S,6S)-3-isobutyl-4-((1R,2R)-2-phenylcyclopropanecarbonyl)-6-propylpiperazin-2-one
CID 68158563
US11358953, Example 24
CID 162712499
(1S,2R)-2-(1-Amino-ethyl)-1-phenyl-cyclopropanecarboxylic acid diethylamide
CID 10061175
(1S,2R)-2-(1-Amino-propyl)-1-phenyl-cyclopropanecarboxylic acid diethylamide
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N-Hydroxy-2-[3-(4-isobutyl-phenyl)-3-methyl-2-oxo-pyrrolidin-1-yl]-propionamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide (CID 141306060) is N-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide is CC(=O)NC[C@@H]1CC(c2ccc(C34CNCC3C4)cc2)C(=O)N1.
What is the InChIKey of N-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide?
The InChIKey is XJTOVCKOSAVOPR-CKXUZFMQSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-11(22)20-9-15-6-16(17(23)21-15)12-2-4-13(5-3-12)18-7-14(18)8-19-10-18/h2-5,14-16,19H,6-10H2,1H3,(H,20,22)(H,21,23)/t14?,15-,16?,18?/m0/s1.
What are the key properties of N-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide?
N-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide has a molecular weight of 313.40 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-[4-(3-azabicyclo[3.1.0]hexan-1-yl)phenyl]-5-oxopyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 141306060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).