1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide

C16H21BrN2O3 — CID 86803364

IUPAC1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](CO)NC(=O)C1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O3/c1-2-13(10-20)18-15(21)14-4-3-9-19(14)16(22)11-5-7-12(17)8-6-11/h5-8,13-14,20H,2-4,9-10H2,1H3,(H,18,21)/t13-,14?/m0/s1
InChIKeyLDKMJOBOCGPFKK-LSLKUGRBSA-N
MW369.26 g/mol
LogP1.94
Rot. Bonds5

About 1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide

1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 86803364) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID86803364
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](CO)NC(=O)C1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O3/c1-2-13(10-20)18-15(21)14-4-3-9-19(14)16(22)11-5-7-12(17)8-6-11/h5-8,13-14,20H,2-4,9-10H2,1H3,(H,18,21)/t13-,14?/m0/s1
InChIKeyLDKMJOBOCGPFKK-LSLKUGRBSA-N
XLogP1.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-aminohexan-2-yl)-1-(4-bromobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119667208
1-(4-bromobenzoyl)-N-[(2R)-2-(ethylamino)propyl]pyrrolidine-2-carboxamide
CID 120654985
(2S)-N-[(2S)-1-hydroxybutan-2-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 97185302
1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 47091441
3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250062
(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide
CID 52831006
4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119170941
1-(4-bromobenzoyl)-N-(4-iodophenyl)pyrrolidine-2-carboxamide
CID 60612291
1-(4-bromobenzoyl)-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]pyrrolidine-2-carboxamide
CID 75456839
N-decan-2-yl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 166843631
methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate
CID 60613077
2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 119172337

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide (CID 86803364) is 1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide is CC[C@@H](CO)NC(=O)C1CCCN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LDKMJOBOCGPFKK-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-2-13(10-20)18-15(21)14-4-3-9-19(14)16(22)11-5-7-12(17)8-6-11/h5-8,13-14,20H,2-4,9-10H2,1H3,(H,18,21)/t13-,14?/m0/s1.
What are the key properties of 1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide?
1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 369.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 86803364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).