cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid

C16H20BrNO3 — CID 120675522

IUPACcis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCC(C)(C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)c1cccc(Br)c1
InChIInChI=1S/C16H20BrNO3/c1-16(2,11-4-3-5-12(17)9-11)15(21)18-13-7-6-10(8-13)14(19)20/h3-5,9-10,13H,6-8H2,1-2H3,(H,18,21)(H,19,20)/t10-,13+/m0/s1
InChIKeyFUBDQIFJXOJVSP-GXFFZTMASA-N
MW354.24 g/mol
LogP3.10
Rot. Bonds4

About cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120675522) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120675522
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Namecis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCC(C)(C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)c1cccc(Br)c1
InChIInChI=1S/C16H20BrNO3/c1-16(2,11-4-3-5-12(17)9-11)15(21)18-13-7-6-10(8-13)14(19)20/h3-5,9-10,13H,6-8H2,1-2H3,(H,18,21)(H,19,20)/t10-,13+/m0/s1
InChIKeyFUBDQIFJXOJVSP-GXFFZTMASA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,3S)-3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120678355
cis-(1S,3R)-3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120676154
cis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120675228
cis-(1R,3S)-3-[[2-(3-bromophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 106321314
cis-(1S,3R)-3-[2-(3-tert-butylphenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 120676520
2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 119225762
3-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043451
cis-(1S,3R)-3-[(2-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 146109351
cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120677230
N-(4-aminocyclohexyl)-2-methyl-2-phenylpropanamide
CID 43653066
3-[[3-(trifluoromethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 66030146
2-(4-bromophenyl)-N-(4-hydroxycyclohexyl)-2-methylpropanamide
CID 110893819

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid (CID 120675522) is cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid is CC(C)(C(=O)N[C@@H]1CC[C@H](C(=O)O)C1)c1cccc(Br)c1.
What is the InChIKey of cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is FUBDQIFJXOJVSP-GXFFZTMASA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-16(2,11-4-3-5-12(17)9-11)15(21)18-13-7-6-10(8-13)14(19)20/h3-5,9-10,13H,6-8H2,1-2H3,(H,18,21)(H,19,20)/t10-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).