ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

C20H29NO4 — CID 42384189

IUPACethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)COC)C1
InChIInChI=1S/C20H29NO4/c1-3-25-19(23)20(12-7-11-17-9-5-4-6-10-17)13-8-14-21(16-20)18(22)15-24-2/h4-6,9-10H,3,7-8,11-16H2,1-2H3/t20-/m0/s1
InChIKeyQRUBTWBWIRXUKH-FQEVSTJZSA-N
MW347.45 g/mol
LogP2.83
Rot. Bonds8

About ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate (PubChem CID 42384189) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
PubChem CID42384189
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Nameethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)COC)C1
InChIInChI=1S/C20H29NO4/c1-3-25-19(23)20(12-7-11-17-9-5-4-6-10-17)13-8-14-21(16-20)18(22)15-24-2/h4-6,9-10H,3,7-8,11-16H2,1-2H3/t20-/m0/s1
InChIKeyQRUBTWBWIRXUKH-FQEVSTJZSA-N
XLogP2.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate
CID 42245625
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 42517147
ethyl (3R)-1-[5-(methoxymethyl)furan-2-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 25384392
ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241636
ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 45245881
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 42466063
ethyl (3R)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42115031
ethyl 3-(3-phenylpropyl)-1-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidine-3-carboxylate
CID 45246320
ethyl (3S)-1-(5-methoxyfuran-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
CID 42516014
ethyl (3S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 25461159
ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241974
ethyl 3-(3-phenylpropyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylate
CID 45242661

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate (CID 42384189) is ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(CCCc2ccccc2)CCCN(C(=O)COC)C1.
What is the InChIKey of ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
The InChIKey is QRUBTWBWIRXUKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29NO4/c1-3-25-19(23)20(12-7-11-17-9-5-4-6-10-17)13-8-14-21(16-20)18(22)15-24-2/h4-6,9-10H,3,7-8,11-16H2,1-2H3/t20-/m0/s1.
What are the key properties of ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate?
ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate has a molecular weight of 347.45 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate is sourced from PubChem (CID 42384189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).