cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid

C14H14FN3O3 — CID 106319928

IUPACcis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESN#Cc1cc(F)ccc1NC(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C14H14FN3O3/c15-10-2-4-12(9(5-10)7-16)18-14(21)17-11-3-1-8(6-11)13(19)20/h2,4-5,8,11H,1,3,6H2,(H,19,20)(H2,17,18,21)/t8-,11+/m1/s1
InChIKeySLGJGBWIXOUWFK-KCJUWKMLSA-N
MW291.28 g/mol
LogP2.07
Rot. Bonds3

About cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 106319928) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID106319928
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Namecis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
SMILESN#Cc1cc(F)ccc1NC(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C14H14FN3O3/c15-10-2-4-12(9(5-10)7-16)18-14(21)17-11-3-1-8(6-11)13(19)20/h2,4-5,8,11H,1,3,6H2,(H,19,20)(H2,17,18,21)/t8-,11+/m1/s1
InChIKeySLGJGBWIXOUWFK-KCJUWKMLSA-N
XLogP2.07
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea
CID 78894638
1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111926835
1-[(2-cyano-4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 82017015
N-[2-[(2-cyano-4-fluorophenyl)carbamoylamino]ethyl]cyclopropanecarboxamide
CID 78894739
4-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61182622
3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043354
1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82015860
cis-(1R,3S)-3-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319305
4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079192
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782955
cis-(1R,3S)-3-[(2,4-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106324030

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid (CID 106319928) is cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid is N#Cc1cc(F)ccc1NC(=O)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is SLGJGBWIXOUWFK-KCJUWKMLSA-N. The full InChI is InChI=1S/C14H14FN3O3/c15-10-2-4-12(9(5-10)7-16)18-14(21)17-11-3-1-8(6-11)13(19)20/h2,4-5,8,11H,1,3,6H2,(H,19,20)(H2,17,18,21)/t8-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106319928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).