trans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid

C16H20BrNO3 — CID 51921818

IUPACtrans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C16H20BrNO3/c1-15(2)12(13(19)20)7-8-16(15,3)14(21)18-11-6-4-5-10(17)9-11/h4-6,9,12H,7-8H2,1-3H3,(H,18,21)(H,19,20)/t12-,16+/m1/s1
InChIKeyAIBXYGVUBITZEX-WBMJQRKESA-N
MW354.24 g/mol
LogP3.91
Rot. Bonds3

About trans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid (PubChem CID 51921818) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is trans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
PubChem CID51921818
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nametrans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C16H20BrNO3/c1-15(2)12(13(19)20)7-8-16(15,3)14(21)18-11-6-4-5-10(17)9-11/h4-6,9,12H,7-8H2,1-3H3,(H,18,21)(H,19,20)/t12-,16+/m1/s1
InChIKeyAIBXYGVUBITZEX-WBMJQRKESA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,3R)-1,2,2-trimethyl-1-N,3-N-diphenylcyclopentane-1,3-dicarboxamide
CID 28765338
1-N-(3-bromophenyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980810
2-[1-[(3-bromophenyl)carbamoyl]cyclopropyl]acetic acid
CID 83559333
N-(3-bromophenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 103837156
3-[(3-chlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 15468644
(1S)-3-[(3-fluorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 19577220
6-amino-N-(3-bromophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114945125
2-[(3-bromophenyl)carbamoylamino]-1-methylcyclopentane-1-carboxylic acid
CID 82762508
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
1-N-(3-bromophenyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide
CID 108983671
N-(3-bromophenyl)-3-propylpyrrolidine-3-carboxamide
CID 55164937
1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid
CID 79847327

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid (CID 51921818) is trans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of trans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is AIBXYGVUBITZEX-WBMJQRKESA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-15(2)12(13(19)20)7-8-16(15,3)14(21)18-11-6-4-5-10(17)9-11/h4-6,9,12H,7-8H2,1-3H3,(H,18,21)(H,19,20)/t12-,16+/m1/s1.
What are the key properties of trans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 51921818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).