tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate

C17H26ClN3O2 — CID 95044081

IUPACtert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C17H26ClN3O2/c1-17(2,3)23-16(22)20-10-13-5-4-8-21(11-13)12-14-6-7-15(18)19-9-14/h6-7,9,13H,4-5,8,10-12H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyJRYABVHECRFUPS-ZDUSSCGKSA-N
MW339.87 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate (PubChem CID 95044081) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
PubChem CID95044081
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Nametert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCN(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C17H26ClN3O2/c1-17(2,3)23-16(22)20-10-13-5-4-8-21(11-13)12-14-6-7-15(18)19-9-14/h6-7,9,13H,4-5,8,10-12H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyJRYABVHECRFUPS-ZDUSSCGKSA-N
XLogP3.47
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 53.47
H-Bond Donors ≤ 51
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 N-[[(3R)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 97174474
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate
CID 97174485
tert-butyl N-[[(3S)-1-[(3-chloropyrazin-2-yl)methyl]piperidin-3-yl]methyl]carbamate
CID 97174489
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
N-[[1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 63241569
tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 97174709
tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate
CID 99702492
tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548073
methyl 1-[(6-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 78920357
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate
CID 60587914

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate (CID 95044081) is tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCN(Cc2ccc(Cl)nc2)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is JRYABVHECRFUPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-17(2,3)23-16(22)20-10-13-5-4-8-21(11-13)12-14-6-7-15(18)19-9-14/h6-7,9,13H,4-5,8,10-12H2,1-3H3,(H,20,22)/t13-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 339.87 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 95044081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).