1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid

C14H17ClN2O3 — CID 81166941

IUPAC1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(CNC1(C(=O)O)CCC1)NCc1ccccc1Cl
InChIInChI=1S/C14H17ClN2O3/c15-11-5-2-1-4-10(11)8-16-12(18)9-17-14(13(19)20)6-3-7-14/h1-2,4-5,17H,3,6-9H2,(H,16,18)(H,19,20)
InChIKeyADAUIUAJZJGGGG-UHFFFAOYSA-N
MW296.75 g/mol
LogP1.55
Rot. Bonds6

About 1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid

1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81166941) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81166941
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(CNC1(C(=O)O)CCC1)NCc1ccccc1Cl
InChIInChI=1S/C14H17ClN2O3/c15-11-5-2-1-4-10(11)8-16-12(18)9-17-14(13(19)20)6-3-7-14/h1-2,4-5,17H,3,6-9H2,(H,16,18)(H,19,20)
InChIKeyADAUIUAJZJGGGG-UHFFFAOYSA-N
XLogP1.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43397115
4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride
CID 71432484
N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 5167507
N-[(2-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropanamide
CID 110688132
N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
CID 108945203
2-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263929
1-[[[2-(2-chlorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362454
2,2-dichloro-N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide
CID 14774534
1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]cyclobutane-1-carboxylic acid
CID 81167570
N-[(2-chlorophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 619799
2-(4-chloroanilino)-N-[(2-chlorophenyl)methyl]acetamide
CID 26417208
4-[[2-(2-chlorophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291582

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (CID 81166941) is 1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is O=C(CNC1(C(=O)O)CCC1)NCc1ccccc1Cl.
What is the InChIKey of 1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is ADAUIUAJZJGGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c15-11-5-2-1-4-10(11)8-16-12(18)9-17-14(13(19)20)6-3-7-14/h1-2,4-5,17H,3,6-9H2,(H,16,18)(H,19,20).
What are the key properties of 1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 296.75 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81166941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).