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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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).