methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate

C16H22ClNO2 — CID 117243277

IUPACmethyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate
SMILESCOC(=O)C(CN1CCCCCC1)c1cccc(Cl)c1
InChIInChI=1S/C16H22ClNO2/c1-20-16(19)15(13-7-6-8-14(17)11-13)12-18-9-4-2-3-5-10-18/h6-8,11,15H,2-5,9-10,12H2,1H3
InChIKeySPFSAAYZLZORCA-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.47
Rot. Bonds4

About methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate

methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate (PubChem CID 117243277) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate
PubChem CID117243277
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Namemethyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate
SMILESCOC(=O)C(CN1CCCCCC1)c1cccc(Cl)c1
InChIInChI=1S/C16H22ClNO2/c1-20-16(19)15(13-7-6-8-14(17)11-13)12-18-9-4-2-3-5-10-18/h6-8,11,15H,2-5,9-10,12H2,1H3
InChIKeySPFSAAYZLZORCA-UHFFFAOYSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-piperidin-1-yl-2-pyridin-3-ylpropanoate
CID 117241306
2-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 117243308
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 117245099
1-(3-chlorophenyl)-N-(1-piperidin-1-ylpropan-2-yl)propan-1-amine
CID 43749137
methyl 2-(3-fluorophenyl)-3-morpholin-4-ylpropanoate
CID 117243295
N-[1-(3-chlorophenyl)ethyl]-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 61019279
methyl 2-(2-bromophenyl)-3-pyrrolidin-1-ylpropanoate
CID 117244222
1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate
CID 5094446
methyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64567065
1-(3-chlorophenyl)-2-methoxy-2-oxoethanediazonium
CID 175456753
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 111487644
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2,6-dimethoxybenzamide
CID 112506810

Frequently Asked Questions

What is the IUPAC name of methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate?
The IUPAC name of methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate (CID 117243277) is methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate is COC(=O)C(CN1CCCCCC1)c1cccc(Cl)c1.
What is the InChIKey of methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate?
The InChIKey is SPFSAAYZLZORCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-20-16(19)15(13-7-6-8-14(17)11-13)12-18-9-4-2-3-5-10-18/h6-8,11,15H,2-5,9-10,12H2,1H3.
What are the key properties of methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate?
methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate has a molecular weight of 295.81 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(azepan-1-yl)-2-(3-chlorophenyl)propanoate is sourced from PubChem (CID 117243277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).