tert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate

C23H32N2O4 — CID 70072321

IUPACtert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCC(=Cc2ccncc2)C1)[C@@H]1CCC(=O)O1
InChIInChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)25-19(20-7-8-21(26)28-20)15-18-6-4-5-17(14-18)13-16-9-11-24-12-10-16/h9-13,18-20H,4-8,14-15H2,1-3H3,(H,25,27)/t18?,19-,20-/m0/s1
InChIKeyORGBEJUOIIQILT-YPJRHXLCSA-N
MW400.52 g/mol
LogP4.64
Rot. Bonds5

About tert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate (PubChem CID 70072321) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate
PubChem CID70072321
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nametert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCC(=Cc2ccncc2)C1)[C@@H]1CCC(=O)O1
InChIInChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)25-19(20-7-8-21(26)28-20)15-18-6-4-5-17(14-18)13-16-9-11-24-12-10-16/h9-13,18-20H,4-8,14-15H2,1-3H3,(H,25,27)/t18?,19-,20-/m0/s1
InChIKeyORGBEJUOIIQILT-YPJRHXLCSA-N
XLogP4.64
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
CID 70070742
tert-butyl N-[(1S)-4-[hydroxy(diphenyl)silyl]-4-methyl-1-[(2S)-5-oxooxolan-2-yl]pentyl]carbamate
CID 71079575
tert-butyl N-[(1R)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylmethoxyethyl]carbamate
CID 10246340
tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate
CID 68546548
tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate
CID 87490293
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
CID 10448866
tert-butyl N-[2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 143558141
tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate
CID 86752104
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-pyridin-4-ylethyl]carbamate
CID 10587696
tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate
CID 15708326
tert-butyl N-[1-[4-(4-bromobut-2-enyl)-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
CID 54107649
tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
CID 169488047

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate (CID 70072321) is tert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCCC(=Cc2ccncc2)C1)[C@@H]1CCC(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate?
The InChIKey is ORGBEJUOIIQILT-YPJRHXLCSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)25-19(20-7-8-21(26)28-20)15-18-6-4-5-17(14-18)13-16-9-11-24-12-10-16/h9-13,18-20H,4-8,14-15H2,1-3H3,(H,25,27)/t18?,19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate has a molecular weight of 400.52 g/mol, XLogP of 4.64, 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)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate is sourced from PubChem (CID 70072321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).