methyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

C21H31NO3 — CID 167101221

IUPACmethyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](C)CCC1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H31NO3/c1-16-8-11-19(22(14-16)21(23)24-2)15-25-20-12-9-18(10-13-20)17-6-4-3-5-7-17/h3-7,16,18-20H,8-15H2,1-2H3/t16-,18?,19?,20?/m0/s1
InChIKeyVQKPCTISYINSPB-OYPVPUJCSA-N
MW345.48 g/mol
LogP4.60
Rot. Bonds4

About methyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

methyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate (PubChem CID 167101221) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is methyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
PubChem CID167101221
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Namemethyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](C)CCC1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H31NO3/c1-16-8-11-19(22(14-16)21(23)24-2)15-25-20-12-9-18(10-13-20)17-6-4-3-5-7-17/h3-7,16,18-20H,8-15H2,1-2H3/t16-,18?,19?,20?/m0/s1
InChIKeyVQKPCTISYINSPB-OYPVPUJCSA-N
XLogP4.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of methyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate (CID 167101221) is methyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate is COC(=O)N1C[C@@H](C)CCC1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of methyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is VQKPCTISYINSPB-OYPVPUJCSA-N. The full InChI is InChI=1S/C21H31NO3/c1-16-8-11-19(22(14-16)21(23)24-2)15-25-20-12-9-18(10-13-20)17-6-4-3-5-7-17/h3-7,16,18-20H,8-15H2,1-2H3/t16-,18?,19?,20?/m0/s1.
What are the key properties of methyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
methyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167101221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).