2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid

C14H14FN3O3 — CID 43656161

IUPAC2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
SMILESN#Cc1c(F)cccc1NC(=O)N(CC(=O)O)CC1CC1
InChIInChI=1S/C14H14FN3O3/c15-11-2-1-3-12(10(11)6-16)17-14(21)18(8-13(19)20)7-9-4-5-9/h1-3,9H,4-5,7-8H2,(H,17,21)(H,19,20)
InChIKeyWVHNQVXPNOGMAO-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.03
Rot. Bonds5

About 2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid

2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid (PubChem CID 43656161) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
PubChem CID43656161
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
SMILESN#Cc1c(F)cccc1NC(=O)N(CC(=O)O)CC1CC1
InChIInChI=1S/C14H14FN3O3/c15-11-2-1-3-12(10(11)6-16)17-14(21)18(8-13(19)20)7-9-4-5-9/h1-3,9H,4-5,7-8H2,(H,17,21)(H,19,20)
InChIKeyWVHNQVXPNOGMAO-UHFFFAOYSA-N
XLogP2.03
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid
CID 107438042
2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283991
2-[cyclopropylmethyl-[(2,5-difluoro-4-methylphenyl)carbamoyl]amino]acetic acid
CID 103586717
2-[cyclopropylmethyl-[(4-fluoro-2-methylphenyl)carbamoyl]amino]acetic acid
CID 43656045
N-(2-cyano-3-fluorophenyl)cyclopropanecarboxamide
CID 43580354
3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201782
2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid
CID 114002681
5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687786
2-[(5-chloro-2-methylphenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 43655639
2-[cyclopropylmethyl-[(2,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 43655679
2-[(2-bromo-5-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 81280370
3-amino-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580751

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid (CID 43656161) is 2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid is N#Cc1c(F)cccc1NC(=O)N(CC(=O)O)CC1CC1.
What is the InChIKey of 2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is WVHNQVXPNOGMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c15-11-2-1-3-12(10(11)6-16)17-14(21)18(8-13(19)20)7-9-4-5-9/h1-3,9H,4-5,7-8H2,(H,17,21)(H,19,20).
What are the key properties of 2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid?
2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 291.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 43656161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).