tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate

C23H35N3O4 — CID 97332381

IUPACtert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)[C@@]1(C)CCCN(C(=O)c2ccccc2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H35N3O4/c1-22(2,3)30-21(29)25(6)16-15-24(5)20(28)23(4)13-10-14-26(17-23)19(27)18-11-8-7-9-12-18/h7-9,11-12H,10,13-17H2,1-6H3/t23-/m0/s1
InChIKeyYKCARWINOBESAW-QHCPKHFHSA-N
MW417.55 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate (PubChem CID 97332381) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate
PubChem CID97332381
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nametert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)[C@@]1(C)CCCN(C(=O)c2ccccc2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H35N3O4/c1-22(2,3)30-21(29)25(6)16-15-24(5)20(28)23(4)13-10-14-26(17-23)19(27)18-11-8-7-9-12-18/h7-9,11-12H,10,13-17H2,1-6H3/t23-/m0/s1
InChIKeyYKCARWINOBESAW-QHCPKHFHSA-N
XLogP3.25
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate (CID 97332381) is tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)[C@@]1(C)CCCN(C(=O)c2ccccc2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is YKCARWINOBESAW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-22(2,3)30-21(29)25(6)16-15-24(5)20(28)23(4)13-10-14-26(17-23)19(27)18-11-8-7-9-12-18/h7-9,11-12H,10,13-17H2,1-6H3/t23-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 417.55 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(3S)-1-benzoyl-3-methylpiperidine-3-carbonyl]-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 97332381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).