benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate

C22H28N2O2S — CID 102542217

IUPACbenzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)(C)Sc1ccc(C2CCCCN2C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C22H28N2O2S/c1-22(2,3)27-20-13-12-18(15-23-20)19-11-7-8-14-24(19)21(25)26-16-17-9-5-4-6-10-17/h4-6,9-10,12-13,15,19H,7-8,11,14,16H2,1-3H3
InChIKeyVLMFSBZJDSVHGQ-UHFFFAOYSA-N
MW384.55 g/mol
LogP5.84
Rot. Bonds4

About benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate

benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate (PubChem CID 102542217) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate
PubChem CID102542217
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Namebenzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)(C)Sc1ccc(C2CCCCN2C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C22H28N2O2S/c1-22(2,3)27-20-13-12-18(15-23-20)19-11-7-8-14-24(19)21(25)26-16-17-9-5-4-6-10-17/h4-6,9-10,12-13,15,19H,7-8,11,14,16H2,1-3H3
InChIKeyVLMFSBZJDSVHGQ-UHFFFAOYSA-N
XLogP5.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[6-(methylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102539733
benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate
CID 102541138
benzyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102540832
benzyl (2S)-2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 129126731
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
CID 66621304
benzyl 2-(4-methyl-6-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102542994

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate (CID 102542217) is benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate is CC(C)(C)Sc1ccc(C2CCCCN2C(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate?
The InChIKey is VLMFSBZJDSVHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-22(2,3)27-20-13-12-18(15-23-20)19-11-7-8-14-24(19)21(25)26-16-17-9-5-4-6-10-17/h4-6,9-10,12-13,15,19H,7-8,11,14,16H2,1-3H3.
What are the key properties of benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate?
benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate has a molecular weight of 384.55 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(6-tert-butylsulfanyl-3-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 102542217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).