tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate

C17H24ClN3O3 — CID 97166802

IUPACtert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)c2cccnc2Cl)C1
InChIInChI=1S/C17H24ClN3O3/c1-17(2,3)24-16(23)20(4)12-7-6-10-21(11-12)15(22)13-8-5-9-19-14(13)18/h5,8-9,12H,6-7,10-11H2,1-4H3/t12-/m0/s1
InChIKeyORVSQQVNOQCDIZ-LBPRGKRZSA-N
MW353.85 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate (PubChem CID 97166802) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate
PubChem CID97166802
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Nametert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)c2cccnc2Cl)C1
InChIInChI=1S/C17H24ClN3O3/c1-17(2,3)24-16(23)20(4)12-7-6-10-21(11-12)15(22)13-8-5-9-19-14(13)18/h5,8-9,12H,6-7,10-11H2,1-4H3/t12-/m0/s1
InChIKeyORVSQQVNOQCDIZ-LBPRGKRZSA-N
XLogP3.21
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(2-chloropyridine-3-carbonyl)-methylamino]piperidine-1-carboxylate
CID 66570109
tert-butyl (3S)-3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167251
tert-butyl N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]carbamate
CID 97166902
tert-butyl N-methyl-N-[(3R)-1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]carbamate
CID 97166798
tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
CID 71862110
tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 86331566
(2-chloro-3-pyridinyl)-(3-ethylpiperidin-1-yl)methanone
CID 43430237
tert-butyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-methylcarbamate
CID 71646916
tert-butyl N-methyl-N-[(3R)-1-[(1S)-1-pyridin-2-ylethyl]piperidin-3-yl]carbamate
CID 129425282
(2-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
tert-butyl 3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647741

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate (CID 97166802) is tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)c2cccnc2Cl)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate?
The InChIKey is ORVSQQVNOQCDIZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-17(2,3)24-16(23)20(4)12-7-6-10-21(11-12)15(22)13-8-5-9-19-14(13)18/h5,8-9,12H,6-7,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate has a molecular weight of 353.85 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(2-chloropyridine-3-carbonyl)piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 97166802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).