methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate

C13H16ClNO2 — CID 96530360

IUPACmethyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2ccc(Cl)cc2)CN1
InChIInChI=1S/C13H16ClNO2/c1-17-13(16)12-7-4-10(8-15-12)9-2-5-11(14)6-3-9/h2-3,5-6,10,12,15H,4,7-8H2,1H3/t10-,12-/m1/s1
InChIKeyNFWZPPROMRPKHV-ZYHUDNBSSA-N
MW253.73 g/mol
LogP2.35
Rot. Bonds2

About methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate

methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate (PubChem CID 96530360) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate
PubChem CID96530360
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Namemethyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2ccc(Cl)cc2)CN1
InChIInChI=1S/C13H16ClNO2/c1-17-13(16)12-7-4-10(8-15-12)9-2-5-11(14)6-3-9/h2-3,5-6,10,12,15H,4,7-8H2,1H3/t10-,12-/m1/s1
InChIKeyNFWZPPROMRPKHV-ZYHUDNBSSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate?
The IUPAC name of methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate (CID 96530360) is methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate is COC(=O)[C@H]1CC[C@@H](c2ccc(Cl)cc2)CN1.
What is the InChIKey of methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate?
The InChIKey is NFWZPPROMRPKHV-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-13(16)12-7-4-10(8-15-12)9-2-5-11(14)6-3-9/h2-3,5-6,10,12,15H,4,7-8H2,1H3/t10-,12-/m1/s1.
What are the key properties of methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate?
methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate has a molecular weight of 253.73 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate is sourced from PubChem (CID 96530360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).