methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate

C14H20N2O2 — CID 125483036

IUPACmethyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](Nc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C14H20N2O2/c1-11-10-16(14(17)18-2)9-8-13(11)15-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyQKWHWUOPJBDCEN-WCQYABFASA-N
MW248.33 g/mol
LogP2.58
Rot. Bonds2

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

methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate (PubChem CID 125483036) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate
PubChem CID125483036
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](Nc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C14H20N2O2/c1-11-10-16(14(17)18-2)9-8-13(11)15-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyQKWHWUOPJBDCEN-WCQYABFASA-N
XLogP2.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3R,4R)-4-anilino-3-methylpiperidine-1-carboxylate
CID 14987150
methyl (3S,4R)-4-(benzylamino)-3-methylpiperidine-1-carboxylate
CID 58075022
tert-butyl (3R,4R)-4-(4-fluoroanilino)-3-methylpiperidine-1-carboxylate
CID 169123473
(3R,4S)-1,3-dimethyl-N-phenylpiperidin-4-amine
CID 15541148
methyl (3R,4R)-3-methyl-4-[(2-nitrophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 152620626
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478
tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate
CID 169123039
methyl 4-(2-anilinoacetyl)piperazine-1-carboxylate
CID 61042223
tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 169122818
tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
CID 169122724
methyl 4-methyl-3-phenylpiperazine-1-carboxylate
CID 110602881
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate?
The IUPAC name of methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate (CID 125483036) is methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate is COC(=O)N1CC[C@@H](Nc2ccccc2)[C@@H](C)C1.
What is the InChIKey of methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate?
The InChIKey is QKWHWUOPJBDCEN-WCQYABFASA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-10-16(14(17)18-2)9-8-13(11)15-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate?
methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-anilino-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 125483036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).