4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid

C15H19BrN2O3 — CID 122021512

IUPAC4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C15H19BrN2O3/c16-12-5-1-4-11(10-12)13-6-3-9-18(13)15(21)17-8-2-7-14(19)20/h1,4-5,10,13H,2-3,6-9H2,(H,17,21)(H,19,20)
InChIKeyOFOJORCMSAITCM-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.16
Rot. Bonds5

About 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid

4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid (PubChem CID 122021512) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
PubChem CID122021512
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C15H19BrN2O3/c16-12-5-1-4-11(10-12)13-6-3-9-18(13)15(21)17-8-2-7-14(19)20/h1,4-5,10,13H,2-3,6-9H2,(H,17,21)(H,19,20)
InChIKeyOFOJORCMSAITCM-UHFFFAOYSA-N
XLogP3.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid (CID 122021512) is 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCCC1c1cccc(Br)c1.
What is the InChIKey of 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The InChIKey is OFOJORCMSAITCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-12-5-1-4-11(10-12)13-6-3-9-18(13)15(21)17-8-2-7-14(19)20/h1,4-5,10,13H,2-3,6-9H2,(H,17,21)(H,19,20).
What are the key properties of 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 355.23 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).