2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid

C15H17BrN2O4 — CID 119172337

IUPAC2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN2O4/c1-17(9-13(19)20)15(22)12-3-2-8-18(12)14(21)10-4-6-11(16)7-5-10/h4-7,12H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyOCKXEKVEYNWCFB-UHFFFAOYSA-N
MW369.22 g/mol
LogP1.60
Rot. Bonds4

About 2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid

2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid (PubChem CID 119172337) has the molecular formula C15H17BrN2O4 and a molecular weight of 369.22 g/mol. Its IUPAC name is 2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid
PubChem CID119172337
Molecular FormulaC15H17BrN2O4
Molecular Weight369.22 g/mol
Exact Mass368.04
IUPAC Name2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN2O4/c1-17(9-13(19)20)15(22)12-3-2-8-18(12)14(21)10-4-6-11(16)7-5-10/h4-7,12H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyOCKXEKVEYNWCFB-UHFFFAOYSA-N
XLogP1.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 119172478
[1-(4-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357643
1-benzoyl-N-(2-hydroxyethyl)-N-methylpiperidine-2-carboxamide
CID 110887525
4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119170941
3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250062
1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 47091441
1-(4-bromobenzoyl)-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]pyrrolidine-2-carboxamide
CID 75456839
3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119233054
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712
(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide
CID 52831006
1-(4-bromo-3-chlorobenzoyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 80979299

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid (CID 119172337) is 2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)C1CCCN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid?
The InChIKey is OCKXEKVEYNWCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O4/c1-17(9-13(19)20)15(22)12-3-2-8-18(12)14(21)10-4-6-11(16)7-5-10/h4-7,12H,2-3,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid?
2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid has a molecular weight of 369.22 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 119172337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).