N-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C17H20N4O3 — CID 88572518

IUPACN-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(C3CCN(C#N)C3)cc2)C(=O)O1
InChIInChI=1S/C17H20N4O3/c1-12(22)19-8-16-10-21(17(23)24-16)15-4-2-13(3-5-15)14-6-7-20(9-14)11-18/h2-5,14,16H,6-10H2,1H3,(H,19,22)/t14?,16-/m0/s1
InChIKeyKLVVFDDICMMDCC-WMCAAGNKSA-N
MW328.37 g/mol
LogP1.42
Rot. Bonds4

About N-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 88572518) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID88572518
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(C3CCN(C#N)C3)cc2)C(=O)O1
InChIInChI=1S/C17H20N4O3/c1-12(22)19-8-16-10-21(17(23)24-16)15-4-2-13(3-5-15)14-6-7-20(9-14)11-18/h2-5,14,16H,6-10H2,1H3,(H,19,22)/t14?,16-/m0/s1
InChIKeyKLVVFDDICMMDCC-WMCAAGNKSA-N
XLogP1.42
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68698825
[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-1-yl]-1-hydroxy-2-oxoethyl] acetate
CID 57214552
but-2-yne;ethane;N-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90796180
N-[[(5R)-3-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54472628
N-[[2-oxo-3-(4-piperazin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462605
N-[[(5R)-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 151762391
N-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20666078
N-[[3-[4-(2-hydroxyethylsulfanyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 14011393
N-[[(5S)-3-[4-[(1S,5R)-6-cyano-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11772613
N-[[(5S)-3-[4-(3-methyl-4-oxopiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69311943
N-[[(5S)-3-[4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 638803
N-[[3-[4-(4-formylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 14987724

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 88572518) is N-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(C3CCN(C#N)C3)cc2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is KLVVFDDICMMDCC-WMCAAGNKSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12(22)19-8-16-10-21(17(23)24-16)15-4-2-13(3-5-15)14-6-7-20(9-14)11-18/h2-5,14,16H,6-10H2,1H3,(H,19,22)/t14?,16-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 328.37 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-(1-cyanopyrrolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 88572518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).