tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine

C25H38N6O2 — CID 167592653

IUPACtert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cccnc2)C1.NC1CCCN(c2cccnc2)C1
InChIInChI=1S/C15H23N3O2.C10H15N3/c1-15(2,3)20-14(19)17-12-6-5-9-18(11-12)13-7-4-8-16-10-13;11-9-3-2-6-13(8-9)10-4-1-5-12-7-10/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,17,19);1,4-5,7,9H,2-3,6,8,11H2
InChIKeyIQAIXJXCQFXABR-UHFFFAOYSA-N
MW454.62 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine

tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine (PubChem CID 167592653) has the molecular formula C25H38N6O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine.

Molecular Properties

Compound Nametert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
PubChem CID167592653
Molecular FormulaC25H38N6O2
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC Nametert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cccnc2)C1.NC1CCCN(c2cccnc2)C1
InChIInChI=1S/C15H23N3O2.C10H15N3/c1-15(2,3)20-14(19)17-12-6-5-9-18(11-12)13-7-4-8-16-10-13;11-9-3-2-6-13(8-9)10-4-1-5-12-7-10/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,17,19);1,4-5,7,9H,2-3,6,8,11H2
InChIKeyIQAIXJXCQFXABR-UHFFFAOYSA-N
XLogP3.58
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
CID 124678829
tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride
CID 162046922
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate
CID 89182986
tert-butyl N-[1-[3-amino-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate
CID 77473382
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3R)-1-(2-chloropyrido[3,2-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 131746892
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine?
The IUPAC name of tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine (CID 167592653) is tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine.
What is the SMILES notation for tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine?
The canonical SMILES for tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine is CC(C)(C)OC(=O)NC1CCCN(c2cccnc2)C1.NC1CCCN(c2cccnc2)C1.
What is the InChIKey of tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine?
The InChIKey is IQAIXJXCQFXABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.C10H15N3/c1-15(2,3)20-14(19)17-12-6-5-9-18(11-12)13-7-4-8-16-10-13;11-9-3-2-6-13(8-9)10-4-1-5-12-7-10/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,17,19);1,4-5,7,9H,2-3,6,8,11H2.
What are the key properties of tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine?
tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine has a molecular weight of 454.62 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-pyridin-3-ylpiperidin-3-yl)carbamate;1-pyridin-3-ylpiperidin-3-amine is sourced from PubChem (CID 167592653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).