[2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate

C12H13ClN2O3 — CID 61236477

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
SMILESNc1ccc(C(=O)OCC(=O)NC2CC2)c(Cl)c1
InChIInChI=1S/C12H13ClN2O3/c13-10-5-7(14)1-4-9(10)12(17)18-6-11(16)15-8-2-3-8/h1,4-5,8H,2-3,6,14H2,(H,15,16)
InChIKeyCFSIWFROKDIPSW-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.36
Rot. Bonds4

About [2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate

[2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate (PubChem CID 61236477) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
PubChem CID61236477
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
SMILESNc1ccc(C(=O)OCC(=O)NC2CC2)c(Cl)c1
InChIInChI=1S/C12H13ClN2O3/c13-10-5-7(14)1-4-9(10)12(17)18-6-11(16)15-8-2-3-8/h1,4-5,8H,2-3,6,14H2,(H,15,16)
InChIKeyCFSIWFROKDIPSW-UHFFFAOYSA-N
XLogP1.36
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570348
[2-(cyclopropylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321191
[2-(cycloheptylamino)-2-oxoethyl] 2-chlorobenzoate
CID 4804286
[2-(cycloheptylamino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4803859
[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
CID 61320883
[2-(cyclopropylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2096945
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500066
[2-(cyclopentylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321950
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
[2-(oxan-4-ylamino)-2-oxoethyl] 5-amino-2-fluorobenzoate
CID 63099389
[3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate
CID 62628318
2-(cyclohexylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
CID 3027375

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate (CID 61236477) is [2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate is Nc1ccc(C(=O)OCC(=O)NC2CC2)c(Cl)c1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate?
The InChIKey is CFSIWFROKDIPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-10-5-7(14)1-4-9(10)12(17)18-6-11(16)15-8-2-3-8/h1,4-5,8H,2-3,6,14H2,(H,15,16).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate has a molecular weight of 268.70 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate is sourced from PubChem (CID 61236477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).