3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid

C17H21BrN2O4 — CID 119250062

IUPAC3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)C1CCCN1C(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C17H21BrN2O4/c1-17(2,16(23)24)10-19-14(21)13-4-3-9-20(13)15(22)11-5-7-12(18)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyYIERAKTTYQKSSD-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.28
Rot. Bonds5

About 3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid

3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119250062) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is 3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119250062
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)C1CCCN1C(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C17H21BrN2O4/c1-17(2,16(23)24)10-19-14(21)13-4-3-9-20(13)15(22)11-5-7-12(18)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyYIERAKTTYQKSSD-UHFFFAOYSA-N
XLogP2.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 47091441
4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119170941
(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide
CID 52831006
1-(4-bromobenzoyl)-N-[(2R)-2-(ethylamino)propyl]pyrrolidine-2-carboxamide
CID 120654985
methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate
CID 60613077
1-(4-bromobenzoyl)-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]pyrrolidine-2-carboxamide
CID 75456839
N-(2-amino-2-ethylbutyl)-1-benzoylpyrrolidine-2-carboxamide
CID 119643109
1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
CID 86803364
2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 119172337
[1-(4-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357643
1-(4-bromobenzoyl)-N-(4-iodophenyl)pyrrolidine-2-carboxamide
CID 60612291
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid (CID 119250062) is 3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)C1CCCN1C(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is YIERAKTTYQKSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-17(2,16(23)24)10-19-14(21)13-4-3-9-20(13)15(22)11-5-7-12(18)8-6-11/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,21)(H,23,24).
What are the key properties of 3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid?
3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 397.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119250062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).