(2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate

C12H12ClNO3 — CID 51088811

IUPAC(2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate
SMILESNC(=O)COC(=O)C1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C12H12ClNO3/c13-9-3-1-2-8(6-9)12(4-5-12)11(16)17-7-10(14)15/h1-3,6H,4-5,7H2,(H2,14,15)
InChIKeyJFNJDTGXSHOUAT-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.40
Rot. Bonds4

About (2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate

(2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate (PubChem CID 51088811) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate
PubChem CID51088811
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name(2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate
SMILESNC(=O)COC(=O)C1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C12H12ClNO3/c13-9-3-1-2-8(6-9)12(4-5-12)11(16)17-7-10(14)15/h1-3,6H,4-5,7H2,(H2,14,15)
InChIKeyJFNJDTGXSHOUAT-UHFFFAOYSA-N
XLogP1.40
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-amino-2-oxoethyl) 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526221
bis[1-(3-chlorophenyl)cyclopropyl]methanone
CID 141485401
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
CID 24670008
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
CID 30656999
[2-(3-chlorophenyl)-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
CID 155946371
(2-amino-2-oxoethyl) 4-(4-chlorophenyl)oxane-4-carboxylate
CID 47396822
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 1-(3-chlorophenyl)cyclopentane-1-carboxylate
CID 71895585
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
CID 55537955
N-(2-aminoethyl)-1-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 110464710
methyl 1-[2-[1-(3-chlorophenyl)cyclohexanecarbonyl]oxyacetyl]piperidine-4-carboxylate
CID 55546439
2-[1-[1-(3-chlorophenyl)cyclopropanecarbonyl]piperidin-4-yl]acetamide
CID 56813617
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-(3-chlorophenyl)cyclohexane-1-carboxylate
CID 46531351

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate (CID 51088811) is (2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate is NC(=O)COC(=O)C1(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate?
The InChIKey is JFNJDTGXSHOUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c13-9-3-1-2-8(6-9)12(4-5-12)11(16)17-7-10(14)15/h1-3,6H,4-5,7H2,(H2,14,15).
What are the key properties of (2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate?
(2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 253.69 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 1-(3-chlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 51088811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).