tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C25H30N4O3 — CID 22853652

IUPACtert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC(C(C#N)c2cccnc2)CC1)c1ccccc1
InChIInChI=1S/C25H30N4O3/c1-25(2,3)32-24(31)28-22(19-8-5-4-6-9-19)23(30)29-14-11-18(12-15-29)21(16-26)20-10-7-13-27-17-20/h4-10,13,17-18,21-22H,11-12,14-15H2,1-3H3,(H,28,31)/t21?,22-/m0/s1
InChIKeyZBKHSXXKDWYZSF-KEKNWZKVSA-N
MW434.54 g/mol
LogP4.19
Rot. Bonds5

About tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 22853652) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID22853652
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Nametert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC(C(C#N)c2cccnc2)CC1)c1ccccc1
InChIInChI=1S/C25H30N4O3/c1-25(2,3)32-24(31)28-22(19-8-5-4-6-9-19)23(30)29-14-11-18(12-15-29)21(16-26)20-10-7-13-27-17-20/h4-10,13,17-18,21-22H,11-12,14-15H2,1-3H3,(H,28,31)/t21?,22-/m0/s1
InChIKeyZBKHSXXKDWYZSF-KEKNWZKVSA-N
XLogP4.19
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 22853652) is tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC(C(C#N)c2cccnc2)CC1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is ZBKHSXXKDWYZSF-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-25(2,3)32-24(31)28-22(19-8-5-4-6-9-19)23(30)29-14-11-18(12-15-29)21(16-26)20-10-7-13-27-17-20/h4-10,13,17-18,21-22H,11-12,14-15H2,1-3H3,(H,28,31)/t21?,22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 434.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 22853652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).