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

C14H18ClNO2 — CID 12972671

IUPACmethyl (3R,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyGDFVYUDIAQQDTA-STQMWFEESA-N
MW267.76 g/mol
LogP2.55
Rot. Bonds2

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

methyl (3R,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate (PubChem CID 12972671) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is methyl (3R,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
PubChem CID12972671
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Namemethyl (3R,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyGDFVYUDIAQQDTA-STQMWFEESA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate (CID 12972671) is methyl (3R,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate is COC(=O)[C@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (3R,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
The InChIKey is GDFVYUDIAQQDTA-STQMWFEESA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of methyl (3R,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate?
methyl (3R,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate has a molecular weight of 267.76 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 12972671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).