methyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate

C18H21NO2 — CID 10564927

IUPACmethyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C)CC[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C18H21NO2/c1-19-11-10-16(17(12-19)18(20)21-2)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,16-17H,10-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyXSRSKEDPEQKTOJ-IAGOWNOFSA-N
MW283.37 g/mol
LogP3.05
Rot. Bonds2

About methyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate

methyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate (PubChem CID 10564927) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate
PubChem CID10564927
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namemethyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C)CC[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C18H21NO2/c1-19-11-10-16(17(12-19)18(20)21-2)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,16-17H,10-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyXSRSKEDPEQKTOJ-IAGOWNOFSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate (CID 10564927) is methyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate is COC(=O)[C@@H]1CN(C)CC[C@@H]1c1cccc2ccccc12.
What is the InChIKey of methyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate?
The InChIKey is XSRSKEDPEQKTOJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H21NO2/c1-19-11-10-16(17(12-19)18(20)21-2)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,16-17H,10-12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of methyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate?
methyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-methyl-4-naphthalen-1-ylpiperidine-3-carboxylate is sourced from PubChem (CID 10564927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).