1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C18H21BrN2O4 — CID 97185380

IUPAC1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)[C@@H]1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C18H21BrN2O4/c19-13-6-2-3-7-14(13)21-11-12(10-15(21)22)16(23)20-18(17(24)25)8-4-1-5-9-18/h2-3,6-7,12H,1,4-5,8-11H2,(H,20,23)(H,24,25)/t12-/m1/s1
InChIKeyAOJPXZWTOGPERU-GFCCVEGCSA-N
MW409.28 g/mol
LogP2.71
Rot. Bonds4

About 1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 97185380) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is 1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID97185380
Molecular FormulaC18H21BrN2O4
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Name1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)[C@@H]1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C18H21BrN2O4/c19-13-6-2-3-7-14(13)21-11-12(10-15(21)22)16(23)20-18(17(24)25)8-4-1-5-9-18/h2-3,6-7,12H,1,4-5,8-11H2,(H,20,23)(H,24,25)/t12-/m1/s1
InChIKeyAOJPXZWTOGPERU-GFCCVEGCSA-N
XLogP2.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 95578629
ethyl 1-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 55969086
1-[[(3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 95619416
1-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124700111
1-[[(3R)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124700448
(3S)-1-(2-bromophenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838716
2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
CID 119187504
1-[[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 97185382
1-(2-bromophenyl)-5-oxo-N-phenylmethoxypyrrolidine-3-carboxamide
CID 42952999
(3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide
CID 52570395
1-(2-bromophenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46582372
(4R)-4-(azetidine-1-carbonyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 95615751

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 97185380) is 1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)[C@@H]1CC(=O)N(c2ccccc2Br)C1.
What is the InChIKey of 1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is AOJPXZWTOGPERU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21BrN2O4/c19-13-6-2-3-7-14(13)21-11-12(10-15(21)22)16(23)20-18(17(24)25)8-4-1-5-9-18/h2-3,6-7,12H,1,4-5,8-11H2,(H,20,23)(H,24,25)/t12-/m1/s1.
What are the key properties of 1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 409.28 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 97185380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).