1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid

C14H14FN3O3 — CID 115446443

IUPAC1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1c(F)cccc1NC(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C14H14FN3O3/c15-10-3-1-4-11(9(10)7-16)18-13(21)17-8-14(12(19)20)5-2-6-14/h1,3-4H,2,5-6,8H2,(H,19,20)(H2,17,18,21)
InChIKeyULEFDNFXDIULBB-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.07
Rot. Bonds4

About 1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115446443) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115446443
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1c(F)cccc1NC(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C14H14FN3O3/c15-10-3-1-4-11(9(10)7-16)18-13(21)17-8-14(12(19)20)5-2-6-14/h1,3-4H,2,5-6,8H2,(H,19,20)(H2,17,18,21)
InChIKeyULEFDNFXDIULBB-UHFFFAOYSA-N
XLogP2.07
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446301
1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446379
1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436780
1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid
CID 114880319
4-[(2-cyano-3-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 80540878
2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 65223662
1-[[(2-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433938
1-(2-fluorophenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 115619728
2-chloro-N-[(2-cyano-3-fluorophenyl)carbamoyl]acetamide
CID 43580813
1-[[(2-fluoro-6-hydroxybenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 107013778
3-amino-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580751
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 107628973

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (CID 115446443) is 1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is N#Cc1c(F)cccc1NC(=O)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is ULEFDNFXDIULBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c15-10-3-1-4-11(9(10)7-16)18-13(21)17-8-14(12(19)20)5-2-6-14/h1,3-4H,2,5-6,8H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115446443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).