methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate

C16H24N2O2 — CID 59110298

IUPACmethyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate
SMILESCN[C@@H]1CN(Cc2ccccc2)CC[C@H]1CC(=O)OC
InChIInChI=1S/C16H24N2O2/c1-17-15-12-18(11-13-6-4-3-5-7-13)9-8-14(15)10-16(19)20-2/h3-7,14-15,17H,8-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyRDQJMBOAHMROMT-LSDHHAIUSA-N
MW276.38 g/mol
LogP1.66
Rot. Bonds5

About methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate

methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate (PubChem CID 59110298) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate
PubChem CID59110298
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate
SMILESCN[C@@H]1CN(Cc2ccccc2)CC[C@H]1CC(=O)OC
InChIInChI=1S/C16H24N2O2/c1-17-15-12-18(11-13-6-4-3-5-7-13)9-8-14(15)10-16(19)20-2/h3-7,14-15,17H,8-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyRDQJMBOAHMROMT-LSDHHAIUSA-N
XLogP1.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
[(3R,4S)-1-benzyl-4-(methylamino)piperidin-3-yl]methanol
CID 129426999
methyl 2-(1,4-dibenzylpiperazin-2-yl)acetate
CID 22710010
(3S,4S)-1-benzyl-N,4-dimethylpiperidin-3-amine;2,3-dihydroxybutanedioic acid
CID 175597932
methyl N-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamate;hydrochloride
CID 56832345
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
[(3R,4R)-1-benzyl-3-methoxypiperidin-4-yl]carbamic acid
CID 68520665
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
[(3R,4S)-1-benzyl-3-(ethylamino)piperidin-4-yl]methanol
CID 97177578
methyl 2-(1-benzyl-4-methylidenepyrrolidin-3-yl)acetate
CID 15265293

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate (CID 59110298) is methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate is CN[C@@H]1CN(Cc2ccccc2)CC[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate?
The InChIKey is RDQJMBOAHMROMT-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17-15-12-18(11-13-6-4-3-5-7-13)9-8-14(15)10-16(19)20-2/h3-7,14-15,17H,8-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate?
methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate has a molecular weight of 276.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S)-1-benzyl-3-(methylamino)piperidin-4-yl]acetate is sourced from PubChem (CID 59110298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).