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

C16H18BrNO3 — CID 120675228

IUPACcis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](NC(=O)C2(c3cccc(Br)c3)CC2)C1
InChIInChI=1S/C16H18BrNO3/c17-12-3-1-2-11(9-12)16(6-7-16)15(21)18-13-5-4-10(8-13)14(19)20/h1-3,9-10,13H,4-8H2,(H,18,21)(H,19,20)/t10-,13+/m0/s1
InChIKeyXFEWNVQQAQXCAT-GXFFZTMASA-N
MW352.23 g/mol
LogP2.85
Rot. Bonds4

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

cis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120675228) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120675228
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Namecis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](NC(=O)C2(c3cccc(Br)c3)CC2)C1
InChIInChI=1S/C16H18BrNO3/c17-12-3-1-2-11(9-12)16(6-7-16)15(21)18-13-5-4-10(8-13)14(19)20/h1-3,9-10,13H,4-8H2,(H,18,21)(H,19,20)/t10-,13+/m0/s1
InChIKeyXFEWNVQQAQXCAT-GXFFZTMASA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1-phenylcyclobutanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 66030740
cis-(1R,3S)-3-[[1-(3-fluorophenyl)cyclohexanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677886
cis-(1S,3R)-3-[[1-(3-methoxyphenyl)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676107
N-(4-aminocyclohexyl)-1-(3-bromophenyl)cyclopentane-1-carboxamide
CID 119475744
4-[[1-(3-bromophenyl)cyclobutyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030570
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromophenyl)cyclohexane-1-carboxamide
CID 119457804
4-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]-N-cyclopropylbenzamide
CID 55556786
(3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 124703158
1-(3-bromophenyl)-N-pyrrolidin-3-ylcyclohexane-1-carboxamide;hydrochloride
CID 119452370
cis-(1S,3R)-3-[[1-(3-methoxy-4-methylphenyl)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674963
cis-(1S,3R)-3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 122108651
1-(3-bromophenyl)-N-(3-methylpiperidin-4-yl)cyclopropane-1-carboxamide
CID 120555475

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid (CID 120675228) is cis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H](NC(=O)C2(c3cccc(Br)c3)CC2)C1.
What is the InChIKey of cis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is XFEWNVQQAQXCAT-GXFFZTMASA-N. The full InChI is InChI=1S/C16H18BrNO3/c17-12-3-1-2-11(9-12)16(6-7-16)15(21)18-13-5-4-10(8-13)14(19)20/h1-3,9-10,13H,4-8H2,(H,18,21)(H,19,20)/t10-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 352.23 g/mol, XLogP of 2.85, 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-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).