N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide

C16H21N3O5S — CID 70715900

IUPACN-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C[C@H]1C(C)C
InChIInChI=1S/C16H21N3O5S/c1-9(2)12-7-19(8-14(12)17-10(3)20)25(22,23)11-4-5-13-15(6-11)24-16(21)18-13/h4-6,9,12,14H,7-8H2,1-3H3,(H,17,20)(H,18,21)/t12-,14+/m0/s1
InChIKeyHPBOACMYYMJBSU-GXTWGEPZSA-N
MW367.43 g/mol
LogP0.90
Rot. Bonds4

About N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide (PubChem CID 70715900) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
PubChem CID70715900
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC NameN-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C[C@H]1C(C)C
InChIInChI=1S/C16H21N3O5S/c1-9(2)12-7-19(8-14(12)17-10(3)20)25(22,23)11-4-5-13-15(6-11)24-16(21)18-13/h4-6,9,12,14H,7-8H2,1-3H3,(H,17,20)(H,18,21)/t12-,14+/m0/s1
InChIKeyHPBOACMYYMJBSU-GXTWGEPZSA-N
XLogP0.90
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 20866159
(3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708460
(3S)-N-(4-methylcyclohexyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708441
methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium
CID 3701220
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide
CID 146173492
6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 110817332
6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
CID 171680322
N-(3,5-dimethylphenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 20949360
6-[(2-methyl-1,3-oxazinan-3-yl)sulfonyl]-3H-1,3-benzoxazol-2-one
CID 110739902
(3R)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708414
(3S)-N-(4-fluorophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708415
6-(2,5,5-trimethylmorpholin-4-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 110284519

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide (CID 70715900) is N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C[C@H]1C(C)C.
What is the InChIKey of N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The InChIKey is HPBOACMYYMJBSU-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-9(2)12-7-19(8-14(12)17-10(3)20)25(22,23)11-4-5-13-15(6-11)24-16(21)18-13/h4-6,9,12,14H,7-8H2,1-3H3,(H,17,20)(H,18,21)/t12-,14+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide has a molecular weight of 367.43 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70715900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).