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

C18H23BrN2O3 — CID 122025053

IUPAC4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCCC2c2cccc(Br)c2)CC1
InChIInChI=1S/C18H23BrN2O3/c19-14-4-1-3-13(11-14)16-5-2-10-21(16)18(24)20-15-8-6-12(7-9-15)17(22)23/h1,3-4,11-12,15-16H,2,5-10H2,(H,20,24)(H,22,23)
InChIKeyJSVOFNACQCDWCH-UHFFFAOYSA-N
MW395.30 g/mol
LogP3.94
Rot. Bonds3

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

4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122025053) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122025053
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Name4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCCC2c2cccc(Br)c2)CC1
InChIInChI=1S/C18H23BrN2O3/c19-14-4-1-3-13(11-14)16-5-2-10-21(16)18(24)20-15-8-6-12(7-9-15)17(22)23/h1,3-4,11-12,15-16H,2,5-10H2,(H,20,24)(H,22,23)
InChIKeyJSVOFNACQCDWCH-UHFFFAOYSA-N
XLogP3.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-hydroxycyclohexyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 110900682
2-(3-fluorophenyl)-N-(4-hydroxycyclohexyl)pyrrolidine-1-carboxamide
CID 110900683
4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021512
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524
[2-(3-bromophenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 63007252
4-[[2-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023503
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 52500706
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 60947846
[2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 81128440

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122025053) is 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CCCC2c2cccc(Br)c2)CC1.
What is the InChIKey of 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JSVOFNACQCDWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c19-14-4-1-3-13(11-14)16-5-2-10-21(16)18(24)20-15-8-6-12(7-9-15)17(22)23/h1,3-4,11-12,15-16H,2,5-10H2,(H,20,24)(H,22,23).
What are the key properties of 4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 395.30 g/mol, XLogP of 3.94, 3 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122025053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).