cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid

C13H13Cl2FN2O3 — CID 106320322

IUPACcis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1cc(Cl)c(F)c(Cl)c1)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C13H13Cl2FN2O3/c14-9-4-8(5-10(15)11(9)16)18-13(21)17-7-2-1-6(3-7)12(19)20/h4-7H,1-3H2,(H,19,20)(H2,17,18,21)/t6-,7+/m1/s1
InChIKeyQBZCNUQHLFEFSP-RQJHMYQMSA-N
MW335.16 g/mol
LogP3.51
Rot. Bonds3

About cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 106320322) has the molecular formula C13H13Cl2FN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID106320322
Molecular FormulaC13H13Cl2FN2O3
Molecular Weight335.16 g/mol
Exact Mass334.03
IUPAC Namecis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1cc(Cl)c(F)c(Cl)c1)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C13H13Cl2FN2O3/c14-9-4-8(5-10(15)11(9)16)18-13(21)17-7-2-1-6(3-7)12(19)20/h4-7H,1-3H2,(H,19,20)(H2,17,18,21)/t6-,7+/m1/s1
InChIKeyQBZCNUQHLFEFSP-RQJHMYQMSA-N
XLogP3.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107368735
cis-(1R,3S)-3-[(3,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324149
cis-(1R,3S)-3-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319305
4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107368708
cis-(1R,3S)-3-(phenylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321479
cis-(1R,3S)-3-[(4-bromo-3-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319809
3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 104780167
cis-(1R,3S)-3-[(2,4-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324030
4-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]oxolane-3-carboxylic acid
CID 107576429
3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 66030426
cis-(1R,3S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319304
3-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66030616

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid (CID 106320322) is cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid is O=C(Nc1cc(Cl)c(F)c(Cl)c1)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is QBZCNUQHLFEFSP-RQJHMYQMSA-N. The full InChI is InChI=1S/C13H13Cl2FN2O3/c14-9-4-8(5-10(15)11(9)16)18-13(21)17-7-2-1-6(3-7)12(19)20/h4-7H,1-3H2,(H,19,20)(H2,17,18,21)/t6-,7+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 335.16 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106320322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).