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

C16H24ClN3O2 — CID 121204851

IUPACtert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccnc(Cl)c2)CC1
InChIInChI=1S/C16H24ClN3O2/c1-16(2,3)22-15(21)19-11-12-5-8-20(9-6-12)13-4-7-18-14(17)10-13/h4,7,10,12H,5-6,8-9,11H2,1-3H3,(H,19,21)
InChIKeyCEYZGEZFHFVVCL-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.48
Rot. Bonds3

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

tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate (PubChem CID 121204851) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
PubChem CID121204851
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Nametert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ccnc(Cl)c2)CC1
InChIInChI=1S/C16H24ClN3O2/c1-16(2,3)22-15(21)19-11-12-5-8-20(9-6-12)13-4-7-18-14(17)10-13/h4,7,10,12H,5-6,8-9,11H2,1-3H3,(H,19,21)
InChIKeyCEYZGEZFHFVVCL-UHFFFAOYSA-N
XLogP3.48
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.48
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-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[[1-(4-amino-3-hydroxyphenyl)piperidin-4-yl]methyl]carbamate
CID 164687599
tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97176211
tert-butyl N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-4-yl]methyl]carbamate
CID 139523978
tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
tert-butyl N-[[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 133300314
tert-butyl N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]carbamate
CID 56965637
[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 22052415
tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 66805430
tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 162384000

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate (CID 121204851) is tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2ccnc(Cl)c2)CC1.
What is the InChIKey of tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is CEYZGEZFHFVVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-16(2,3)22-15(21)19-11-12-5-8-20(9-6-12)13-4-7-18-14(17)10-13/h4,7,10,12H,5-6,8-9,11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 325.84 g/mol, XLogP of 3.48, 3 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]methyl]carbamate is sourced from PubChem (CID 121204851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).