ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate

C21H31NO2S — CID 25386680

IUPACethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN([C@@H]2CCSC2)CC1
InChIInChI=1S/C21H31NO2S/c1-2-24-20(23)21(11-6-9-18-7-4-3-5-8-18)12-14-22(15-13-21)19-10-16-25-17-19/h3-5,7-8,19H,2,6,9-17H2,1H3/t19-/m1/s1
InChIKeyVINANCUAJXIRCO-LJQANCHMSA-N
MW361.55 g/mol
LogP4.16
Rot. Bonds7

About ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate

ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate (PubChem CID 25386680) has the molecular formula C21H31NO2S and a molecular weight of 361.55 g/mol. Its IUPAC name is ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate
PubChem CID25386680
Molecular FormulaC21H31NO2S
Molecular Weight361.55 g/mol
Exact Mass361.21
IUPAC Nameethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN([C@@H]2CCSC2)CC1
InChIInChI=1S/C21H31NO2S/c1-2-24-20(23)21(11-6-9-18-7-4-3-5-8-18)12-14-22(15-13-21)19-10-16-25-17-19/h3-5,7-8,19H,2,6,9-17H2,1H3/t19-/m1/s1
InChIKeyVINANCUAJXIRCO-LJQANCHMSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
CID 26333828
ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 45238431
ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 25450718
ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 25487830
ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate
CID 159021181
ethyl (3R)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 95220722
ethyl 1-(5-methoxyfuran-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 42527197
ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 30704717
ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 42120534
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765
ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42384189
methyl 1-(3-phenylpropyl)cyclopropane-1-carboxylate
CID 86231403

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate (CID 25386680) is ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate is CCOC(=O)C1(CCCc2ccccc2)CCN([C@@H]2CCSC2)CC1.
What is the InChIKey of ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate?
The InChIKey is VINANCUAJXIRCO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31NO2S/c1-2-24-20(23)21(11-6-9-18-7-4-3-5-8-18)12-14-22(15-13-21)19-10-16-25-17-19/h3-5,7-8,19H,2,6,9-17H2,1H3/t19-/m1/s1.
What are the key properties of ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate?
ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate has a molecular weight of 361.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 25386680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).