benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate

C22H28N2O3 — CID 172750973

IUPACbenzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate
SMILESCOc1ccc(CN[C@]2(C)CCCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O3/c1-22(23-15-18-9-11-20(26-2)12-10-18)13-6-14-24(17-22)21(25)27-16-19-7-4-3-5-8-19/h3-5,7-12,23H,6,13-17H2,1-2H3/t22-/m1/s1
InChIKeyKJEFCNGJQWXPIY-JOCHJYFZSA-N
MW368.48 g/mol
LogP3.98
Rot. Bonds6

About benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate

benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate (PubChem CID 172750973) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate
PubChem CID172750973
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namebenzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate
SMILESCOc1ccc(CN[C@]2(C)CCCN(C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O3/c1-22(23-15-18-9-11-20(26-2)12-10-18)13-6-14-24(17-22)21(25)27-16-19-7-4-3-5-8-19/h3-5,7-12,23H,6,13-17H2,1-2H3/t22-/m1/s1
InChIKeyKJEFCNGJQWXPIY-JOCHJYFZSA-N
XLogP3.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 97175006
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
3-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylate
CID 134129406
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
CID 97103844
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate
CID 175123877
benzyl 3-[(8-fluoroimidazo[1,2-a]pyridin-2-yl)methylamino]-3-methylpyrrolidine-1-carboxylate
CID 166221294
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate (CID 172750973) is benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate is COc1ccc(CN[C@]2(C)CCCN(C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate?
The InChIKey is KJEFCNGJQWXPIY-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-22(23-15-18-9-11-20(26-2)12-10-18)13-6-14-24(17-22)21(25)27-16-19-7-4-3-5-8-19/h3-5,7-12,23H,6,13-17H2,1-2H3/t22-/m1/s1.
What are the key properties of benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate?
benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 172750973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).