4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid

C16H19BrN2O4 — CID 119170941

IUPAC4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2O4/c17-12-7-5-11(6-8-12)16(23)19-10-2-3-13(19)15(22)18-9-1-4-14(20)21/h5-8,13H,1-4,9-10H2,(H,18,22)(H,20,21)
InChIKeyJTRUHAHHDCXILP-UHFFFAOYSA-N
MW383.24 g/mol
LogP2.03
Rot. Bonds6

About 4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid

4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 119170941) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is 4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID119170941
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Name4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2O4/c17-12-7-5-11(6-8-12)16(23)19-10-2-3-13(19)15(22)18-9-1-4-14(20)21/h5-8,13H,1-4,9-10H2,(H,18,22)(H,20,21)
InChIKeyJTRUHAHHDCXILP-UHFFFAOYSA-N
XLogP2.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate
CID 60613077
(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide
CID 52831006
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
5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119235014
3-[[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119351543
1-benzoyl-N-(3-hydroxypropyl)piperidine-2-carboxamide
CID 110887535
1-(4-bromobenzoyl)-N-[(2R)-2-(ethylamino)propyl]pyrrolidine-2-carboxamide
CID 120654985
4-[[1-(furan-2-carbonyl)piperidine-2-carbonyl]amino]butanoic acid
CID 119170892
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
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid (CID 119170941) is 4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)C1CCCN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is JTRUHAHHDCXILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c17-12-7-5-11(6-8-12)16(23)19-10-2-3-13(19)15(22)18-9-1-4-14(20)21/h5-8,13H,1-4,9-10H2,(H,18,22)(H,20,21).
What are the key properties of 4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid?
4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 383.24 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119170941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).