2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide

C21H27N3O4 — CID 167820333

IUPAC2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide
SMILESO=C(N[C@@H]1CN(C(=O)c2cccc(N3CC=CC3)c2)C[C@H]1O)C(O)C1CCC1
InChIInChI=1S/C21H27N3O4/c25-18-13-24(12-17(18)22-20(27)19(26)14-5-3-6-14)21(28)15-7-4-8-16(11-15)23-9-1-2-10-23/h1-2,4,7-8,11,14,17-19,25-26H,3,5-6,9-10,12-13H2,(H,22,27)/t17-,18-,19?/m1/s1
InChIKeyOSOBIHUAGJRNER-PWCSWUJKSA-N
MW385.46 g/mol
LogP0.53
Rot. Bonds5

About 2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide

2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide (PubChem CID 167820333) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide.

Molecular Properties

Compound Name2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide
PubChem CID167820333
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide
SMILESO=C(N[C@@H]1CN(C(=O)c2cccc(N3CC=CC3)c2)C[C@H]1O)C(O)C1CCC1
InChIInChI=1S/C21H27N3O4/c25-18-13-24(12-17(18)22-20(27)19(26)14-5-3-6-14)21(28)15-7-4-8-16(11-15)23-9-1-2-10-23/h1-2,4,7-8,11,14,17-19,25-26H,3,5-6,9-10,12-13H2,(H,22,27)/t17-,18-,19?/m1/s1
InChIKeyOSOBIHUAGJRNER-PWCSWUJKSA-N
XLogP0.53
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-cyclobutyl-2-fluoro-N-[(3R,4R)-1-[2-(furan-2-yl)pyridine-4-carbonyl]-4-hydroxypyrrolidin-3-yl]acetamide
CID 166402370
3-(2,5-dihydropyrrol-1-yl)benzamide
CID 90286995
(2S,3S)-N-[1-(3-cyclobutylbenzoyl)azetidin-3-yl]-2-(dimethylamino)-3-hydroxybutanamide
CID 167827476
N-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)phenyl]acetamide
CID 106671409
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-hydroxyphenyl)methanone
CID 79403646
[3-hydroxy-4-[[1-(4-phenylbenzoyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67287964
3-[4-(propan-2-ylamino)piperidine-1-carbonyl]benzamide
CID 90380541
(3S,4S)-4-methyl-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120953582
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride
CID 119788128
1-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 119594404
N-cyclohexyl-3-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109052171

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide?
The IUPAC name of 2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide (CID 167820333) is 2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide.
What is the SMILES notation for 2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide?
The canonical SMILES for 2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide is O=C(N[C@@H]1CN(C(=O)c2cccc(N3CC=CC3)c2)C[C@H]1O)C(O)C1CCC1.
What is the InChIKey of 2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide?
The InChIKey is OSOBIHUAGJRNER-PWCSWUJKSA-N. The full InChI is InChI=1S/C21H27N3O4/c25-18-13-24(12-17(18)22-20(27)19(26)14-5-3-6-14)21(28)15-7-4-8-16(11-15)23-9-1-2-10-23/h1-2,4,7-8,11,14,17-19,25-26H,3,5-6,9-10,12-13H2,(H,22,27)/t17-,18-,19?/m1/s1.
What are the key properties of 2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide?
2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide has a molecular weight of 385.46 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-N-[(3R,4R)-1-[3-(2,5-dihydropyrrol-1-yl)benzoyl]-4-hydroxypyrrolidin-3-yl]-2-hydroxyacetamide is sourced from PubChem (CID 167820333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).