1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid

C14H15N3O4 — CID 104849714

IUPAC1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
SMILESCOc1cc(C#N)ccc1NC(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C14H15N3O4/c1-21-11-7-9(8-15)3-4-10(11)16-13(20)17-14(12(18)19)5-2-6-14/h3-4,7H,2,5-6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyFEYAYIUPSCSMJI-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.70
Rot. Bonds4

About 1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid

1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid (PubChem CID 104849714) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
PubChem CID104849714
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
SMILESCOc1cc(C#N)ccc1NC(=O)NC1(C(=O)O)CCC1
InChIInChI=1S/C14H15N3O4/c1-21-11-7-9(8-15)3-4-10(11)16-13(20)17-14(12(18)19)5-2-6-14/h3-4,7H,2,5-6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyFEYAYIUPSCSMJI-UHFFFAOYSA-N
XLogP1.70
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chloro-4-cyanophenyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 107809312
3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898981
3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
1-(aminomethyl)-N-(4-cyano-2-methoxyphenyl)cyclopentane-1-carboxamide
CID 104848800
1-[(2-methoxy-5-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61183715
1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 103416292
(2S)-2-[(4-cyano-2-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828943
2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide
CID 107905736
1-butyl-3-(4-cyano-2-methoxyphenyl)urea
CID 104844634
3-[(4-cyano-2-methoxyphenyl)carbamoylamino]pentanoic acid
CID 104849703
N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948
3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
CID 104848810

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid (CID 104849714) is 1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid is COc1cc(C#N)ccc1NC(=O)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
The InChIKey is FEYAYIUPSCSMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-21-11-7-9(8-15)3-4-10(11)16-13(20)17-14(12(18)19)5-2-6-14/h3-4,7H,2,5-6H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid?
1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 104849714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).