cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid

C16H20BrNO3 — CID 120676009

IUPACcis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCc1cc(CCC(=O)N[C@@H]2CC[C@H](C(=O)O)C2)ccc1Br
InChIInChI=1S/C16H20BrNO3/c1-10-8-11(2-6-14(10)17)3-7-15(19)18-13-5-4-12(9-13)16(20)21/h2,6,8,12-13H,3-5,7,9H2,1H3,(H,18,19)(H,20,21)/t12-,13+/m0/s1
InChIKeyWTUVLYUWLFXQJH-QWHCGFSZSA-N
MW354.24 g/mol
LogP3.06
Rot. Bonds5

About cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid (PubChem CID 120676009) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
PubChem CID120676009
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Namecis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
SMILESCc1cc(CCC(=O)N[C@@H]2CC[C@H](C(=O)O)C2)ccc1Br
InChIInChI=1S/C16H20BrNO3/c1-10-8-11(2-6-14(10)17)3-7-15(19)18-13-5-4-12(9-13)16(20)21/h2,6,8,12-13H,3-5,7,9H2,1H3,(H,18,19)(H,20,21)/t12-,13+/m0/s1
InChIKeyWTUVLYUWLFXQJH-QWHCGFSZSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(3-chloro-4-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 66032315
3-(4-bromo-3-methylphenyl)-N-(2-methylpiperidin-4-yl)propanamide;hydrochloride
CID 120600380
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-bromo-3-methylphenyl)propanamide
CID 119456815
cis-(1R,3S)-3-[3-(4-ethylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 106321351
trans-(1S,3S)-3-[3-(4-fluorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 97318343
cis-(1S,3R)-3-(3-thiophen-3-ylpropanoylamino)cyclopentane-1-carboxylic acid
CID 120676488
trans-(1R,3R)-3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 99774631
cis-(1R,3S)-3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 99774632
3-(3-bromo-4-methoxyphenyl)-N-(4-methylcyclohexyl)propanamide
CID 46567913
3-(4-bromo-3-methylphenyl)-N-[(2-hydroxycyclopentyl)methyl]propanamide
CID 111912095
4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229878
4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229751

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid (CID 120676009) is cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid is Cc1cc(CCC(=O)N[C@@H]2CC[C@H](C(=O)O)C2)ccc1Br.
What is the InChIKey of cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is WTUVLYUWLFXQJH-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-10-8-11(2-6-14(10)17)3-7-15(19)18-13-5-4-12(9-13)16(20)21/h2,6,8,12-13H,3-5,7,9H2,1H3,(H,18,19)(H,20,21)/t12-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120676009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).