benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate

C23H34N2O4S — CID 129189016

IUPACbenzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SC2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C23H34N2O4S/c1-23(2,3)29-22(27)25-15-11-20(12-16-25)30-19-9-13-24(14-10-19)21(26)28-17-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3
InChIKeyVUBBCKOFLKAEOE-UHFFFAOYSA-N
MW434.60 g/mol
LogP4.92
Rot. Bonds4

About benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate

benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate (PubChem CID 129189016) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
PubChem CID129189016
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Namebenzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(SC2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C23H34N2O4S/c1-23(2,3)29-22(27)25-15-11-20(12-16-25)30-19-9-13-24(14-10-19)21(26)28-17-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3
InChIKeyVUBBCKOFLKAEOE-UHFFFAOYSA-N
XLogP4.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
tert-butyl 1-oxo-1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylimino]-1,4-thiazinane-4-carboxylate
CID 165137254
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate (CID 129189016) is benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(SC2CCN(C(=O)OCc3ccccc3)CC2)CC1.
What is the InChIKey of benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate?
The InChIKey is VUBBCKOFLKAEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-23(2,3)29-22(27)25-15-11-20(12-16-25)30-19-9-13-24(14-10-19)21(26)28-17-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3.
What are the key properties of benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate?
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate has a molecular weight of 434.60 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 129189016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).