benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate

C24H31N3O3 — CID 171480790

IUPACbenzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate
SMILESCN(CC(=O)[C@@]1(Cc2ccccc2)CCCNC1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H31N3O3/c1-26(27(2)23(29)30-18-21-12-7-4-8-13-21)17-22(28)24(14-9-15-25-19-24)16-20-10-5-3-6-11-20/h3-8,10-13,25H,9,14-19H2,1-2H3/t24-/m1/s1
InChIKeyVQFKVYIIBJODMU-XMMPIXPASA-N
MW409.53 g/mol
LogP3.28
Rot. Bonds8

About benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate

benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate (PubChem CID 171480790) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate
PubChem CID171480790
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Namebenzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate
SMILESCN(CC(=O)[C@@]1(Cc2ccccc2)CCCNC1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H31N3O3/c1-26(27(2)23(29)30-18-21-12-7-4-8-13-21)17-22(28)24(14-9-15-25-19-24)16-20-10-5-3-6-11-20/h3-8,10-13,25H,9,14-19H2,1-2H3/t24-/m1/s1
InChIKeyVQFKVYIIBJODMU-XMMPIXPASA-N
XLogP3.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-N,N-dimethylpiperidine-3-carboxamide
CID 86184563
ethyl (3S)-3-benzylpiperidine-3-carboxylate
CID 10800527
(3R)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 124673479
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
3-phenylpropyl 3-propylpiperidine-3-carboxylate
CID 63138075
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
benzyl N-(3-methylpiperidin-3-yl)-N-(4-nitrophenyl)carbamate
CID 71227267
benzyl (2S)-2-[1,9-diazaspiro[4.5]decane-1-carbonyl(methyl)amino]-3-methylbutanoate
CID 177219790
tert-butyl 3-benzylpyrrolidine-3-carboxylate
CID 156631335
benzyl N-[(1S)-1-cyclopentyl-2-oxopropyl]-N-methylcarbamate
CID 167560867
(3S)-N,N-dimethyl-3-[[4-(4-methylphenyl)phenyl]methyl]piperidine-3-carboxamide
CID 95851565
benzyl N-[(3R)-3-methylazepan-3-yl]carbamate
CID 175203765

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate?
The IUPAC name of benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate (CID 171480790) is benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate?
The canonical SMILES for benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate is CN(CC(=O)[C@@]1(Cc2ccccc2)CCCNC1)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate?
The InChIKey is VQFKVYIIBJODMU-XMMPIXPASA-N. The full InChI is InChI=1S/C24H31N3O3/c1-26(27(2)23(29)30-18-21-12-7-4-8-13-21)17-22(28)24(14-9-15-25-19-24)16-20-10-5-3-6-11-20/h3-8,10-13,25H,9,14-19H2,1-2H3/t24-/m1/s1.
What are the key properties of benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate?
benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate has a molecular weight of 409.53 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[(3R)-3-benzylpiperidin-3-yl]-2-oxoethyl]-methylamino]-N-methylcarbamate is sourced from PubChem (CID 171480790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).