methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate

C18H24ClNO3 — CID 2196985

IUPACmethyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate
SMILESCOC(=O)[C@H](C(=O)NCc1ccc(Cl)cc1)C1CCCCCC1
InChIInChI=1S/C18H24ClNO3/c1-23-18(22)16(14-6-4-2-3-5-7-14)17(21)20-12-13-8-10-15(19)11-9-13/h8-11,14,16H,2-7,12H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyMWFZNLWJEUQSDU-INIZCTEOSA-N
MW337.85 g/mol
LogP3.72
Rot. Bonds5

About methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate

methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate (PubChem CID 2196985) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate
PubChem CID2196985
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Namemethyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate
SMILESCOC(=O)[C@H](C(=O)NCc1ccc(Cl)cc1)C1CCCCCC1
InChIInChI=1S/C18H24ClNO3/c1-23-18(22)16(14-6-4-2-3-5-7-14)17(21)20-12-13-8-10-15(19)11-9-13/h8-11,14,16H,2-7,12H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyMWFZNLWJEUQSDU-INIZCTEOSA-N
XLogP3.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate?
The IUPAC name of methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate (CID 2196985) is methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate.
What is the SMILES notation for methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate?
The canonical SMILES for methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate is COC(=O)[C@H](C(=O)NCc1ccc(Cl)cc1)C1CCCCCC1.
What is the InChIKey of methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate?
The InChIKey is MWFZNLWJEUQSDU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-23-18(22)16(14-6-4-2-3-5-7-14)17(21)20-12-13-8-10-15(19)11-9-13/h8-11,14,16H,2-7,12H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate?
methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate has a molecular weight of 337.85 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(4-chlorophenyl)methylamino]-2-cycloheptyl-3-oxopropanoate is sourced from PubChem (CID 2196985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).