tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate

C15H22ClN3O2 — CID 86656708

IUPACtert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccnc(Cl)c2)CC1
InChIInChI=1S/C15H22ClN3O2/c1-15(2,3)21-14(20)18-11-5-8-19(9-6-11)12-4-7-17-13(16)10-12/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,18,20)
InChIKeyHPAUFVRRIBRAHX-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate (PubChem CID 86656708) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
PubChem CID86656708
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Nametert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccnc(Cl)c2)CC1
InChIInChI=1S/C15H22ClN3O2/c1-15(2,3)21-14(20)18-11-5-8-19(9-6-11)12-4-7-17-13(16)10-12/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,18,20)
InChIKeyHPAUFVRRIBRAHX-UHFFFAOYSA-N
XLogP3.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.23
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-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 91811778
tert-butyl N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]carbamate
CID 71301860
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
CID 66756810
tert-butyl N-[1-(6-aminoisoquinolin-1-yl)piperidin-4-yl]carbamate
CID 138048047
tert-butyl N-[1-(4-chloro-6-methoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 86709788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate (CID 86656708) is tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccnc(Cl)c2)CC1.
What is the InChIKey of tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate?
The InChIKey is HPAUFVRRIBRAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-15(2,3)21-14(20)18-11-5-8-19(9-6-11)12-4-7-17-13(16)10-12/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate has a molecular weight of 311.81 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 86656708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).