(3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate

C13H14ClNO2 — CID 79209447

IUPAC(3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate
SMILESNC1C=CC(C(=O)OCc2cccc(Cl)c2)C1
InChIInChI=1S/C13H14ClNO2/c14-11-3-1-2-9(6-11)8-17-13(16)10-4-5-12(15)7-10/h1-6,10,12H,7-8,15H2
InChIKeyMJMLJQJVSKIYDK-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.29
Rot. Bonds3

About (3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate

(3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate (PubChem CID 79209447) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate
PubChem CID79209447
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name(3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate
SMILESNC1C=CC(C(=O)OCc2cccc(Cl)c2)C1
InChIInChI=1S/C13H14ClNO2/c14-11-3-1-2-9(6-11)8-17-13(16)10-4-5-12(15)7-10/h1-6,10,12H,7-8,15H2
InChIKeyMJMLJQJVSKIYDK-UHFFFAOYSA-N
XLogP2.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
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CID 66238721
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CID 65127027
(3-chlorophenyl)methyl 4-ethylpiperidine-2-carboxylate
CID 114430091
ethyl (1S,4R)-4-aminocyclopent-2-ene-1-carboxylate
CID 45090189
(3-chlorophenyl)methyl 4-(methylamino)oxolane-3-carboxylate
CID 66267072
(3-chlorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91712545
(3-chlorophenyl)methyl 2-methoxyacetate
CID 142607419
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
(3-chlorophenyl)methyl 2-amino-2-methylpropanoate
CID 65126970
ethyl 4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
CID 23508762
(4-aminocyclopent-2-en-1-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 79191829

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate (CID 79209447) is (3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate is NC1C=CC(C(=O)OCc2cccc(Cl)c2)C1.
What is the InChIKey of (3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate?
The InChIKey is MJMLJQJVSKIYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-11-3-1-2-9(6-11)8-17-13(16)10-4-5-12(15)7-10/h1-6,10,12H,7-8,15H2.
What are the key properties of (3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate?
(3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate has a molecular weight of 251.71 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 4-aminocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 79209447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).