ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate

C17H25NO4 — CID 1377071

IUPACethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2ccc(OC)cc2OC)C1
InChIInChI=1S/C17H25NO4/c1-4-22-17(19)14-6-5-9-18(12-14)11-13-7-8-15(20-2)10-16(13)21-3/h7-8,10,14H,4-6,9,11-12H2,1-3H3/t14-/m0/s1
InChIKeyMKUXDNAHOKXDJI-AWEZNQCLSA-N
MW307.39 g/mol
LogP2.48
Rot. Bonds6

About ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 1377071) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID1377071
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2ccc(OC)cc2OC)C1
InChIInChI=1S/C17H25NO4/c1-4-22-17(19)14-6-5-9-18(12-14)11-13-7-8-15(20-2)10-16(13)21-3/h7-8,10,14H,4-6,9,11-12H2,1-3H3/t14-/m0/s1
InChIKeyMKUXDNAHOKXDJI-AWEZNQCLSA-N
XLogP2.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]piperidine-3-carboxylate
CID 26201452
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-ol
CID 754063
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23053060
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
ethyl 1-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]piperidine-3-carboxylate;hydrochloride
CID 159114747
ethyl 1-[2-(2,4-dimethoxyanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108521872
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
1-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 75493797

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate (CID 1377071) is ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2ccc(OC)cc2OC)C1.
What is the InChIKey of ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is MKUXDNAHOKXDJI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-22-17(19)14-6-5-9-18(12-14)11-13-7-8-15(20-2)10-16(13)21-3/h7-8,10,14H,4-6,9,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 1377071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).