methyl 1-oxido-4-phenylpiperidine-3-carboxylate

C13H16NO3- — CID 87687004

IUPACmethyl 1-oxido-4-phenylpiperidine-3-carboxylate
SMILESCOC(=O)C1CN([O-])CCC1c1ccccc1
InChIInChI=1S/C13H16NO3/c1-17-13(15)12-9-14(16)8-7-11(12)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/q-1
InChIKeyLNWCPOCCTFJMIW-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.76
Rot. Bonds2

About methyl 1-oxido-4-phenylpiperidine-3-carboxylate

methyl 1-oxido-4-phenylpiperidine-3-carboxylate (PubChem CID 87687004) has the molecular formula C13H16NO3- and a molecular weight of 234.28 g/mol. Its IUPAC name is methyl 1-oxido-4-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxido-4-phenylpiperidine-3-carboxylate
PubChem CID87687004
Molecular FormulaC13H16NO3-
Molecular Weight234.28 g/mol
Exact Mass234.11
IUPAC Namemethyl 1-oxido-4-phenylpiperidine-3-carboxylate
SMILESCOC(=O)C1CN([O-])CCC1c1ccccc1
InChIInChI=1S/C13H16NO3/c1-17-13(15)12-9-14(16)8-7-11(12)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/q-1
InChIKeyLNWCPOCCTFJMIW-UHFFFAOYSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl (4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 163219557
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (3R,4R)-1-methyl-4-naphthalen-2-ylpiperidine-3-carboxylate
CID 10660645
4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019923
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156900270
methyl (2S,3S)-3-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 101261612
4-(4-methylphenyl)-1-oxido-3-phenylpiperidine
CID 88650309
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate
CID 143099801
ethane;methyl 1-methyl-2-phenylpiperidine-3-carboxylate
CID 91342907
oxalic acid;2-phenylethyl (3S,4R)-1-ethyl-4-phenylpiperidine-3-carboxylate
CID 71461631

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxido-4-phenylpiperidine-3-carboxylate?
The IUPAC name of methyl 1-oxido-4-phenylpiperidine-3-carboxylate (CID 87687004) is methyl 1-oxido-4-phenylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-oxido-4-phenylpiperidine-3-carboxylate?
The canonical SMILES for methyl 1-oxido-4-phenylpiperidine-3-carboxylate is COC(=O)C1CN([O-])CCC1c1ccccc1.
What is the InChIKey of methyl 1-oxido-4-phenylpiperidine-3-carboxylate?
The InChIKey is LNWCPOCCTFJMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO3/c1-17-13(15)12-9-14(16)8-7-11(12)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/q-1.
What are the key properties of methyl 1-oxido-4-phenylpiperidine-3-carboxylate?
methyl 1-oxido-4-phenylpiperidine-3-carboxylate has a molecular weight of 234.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxido-4-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 87687004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).