methyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate

C14H18ClNO2S — CID 14063145

IUPACmethyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C)CC[C@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2S/c1-16-8-7-13(12(9-16)14(17)18-2)19-11-5-3-10(15)4-6-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyCSOQVJIMVIDHFJ-QWHCGFSZSA-N
MW299.82 g/mol
LogP2.93
Rot. Bonds3

About methyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate

methyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate (PubChem CID 14063145) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is methyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate
PubChem CID14063145
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Namemethyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C)CC[C@H]1Sc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2S/c1-16-8-7-13(12(9-16)14(17)18-2)19-11-5-3-10(15)4-6-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyCSOQVJIMVIDHFJ-QWHCGFSZSA-N
XLogP2.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate (CID 14063145) is methyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate is COC(=O)[C@H]1CN(C)CC[C@H]1Sc1ccc(Cl)cc1.
What is the InChIKey of methyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate?
The InChIKey is CSOQVJIMVIDHFJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-16-8-7-13(12(9-16)14(17)18-2)19-11-5-3-10(15)4-6-11/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of methyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate?
methyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate has a molecular weight of 299.82 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-(4-chlorophenyl)sulfanyl-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 14063145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).