tert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate

C25H34N2O4 — CID 67718457

IUPACtert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H]1C[C@H](Cc2ccccc2C#N)C(=O)O1
InChIInChI=1S/C25H34N2O4/c1-25(2,3)31-24(29)27-21(13-17-9-5-4-6-10-17)22-15-20(23(28)30-22)14-18-11-7-8-12-19(18)16-26/h7-8,11-12,17,20-22H,4-6,9-10,13-15H2,1-3H3,(H,27,29)/t20-,21-,22-/m0/s1
InChIKeyQRLULZARMNGBMX-FKBYEOEOSA-N
MW426.56 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate

tert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate (PubChem CID 67718457) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
PubChem CID67718457
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Nametert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H]1C[C@H](Cc2ccccc2C#N)C(=O)O1
InChIInChI=1S/C25H34N2O4/c1-25(2,3)31-24(29)27-21(13-17-9-5-4-6-10-17)22-15-20(23(28)30-22)14-18-11-7-8-12-19(18)16-26/h7-8,11-12,17,20-22H,4-6,9-10,13-15H2,1-3H3,(H,27,29)/t20-,21-,22-/m0/s1
InChIKeyQRLULZARMNGBMX-FKBYEOEOSA-N
XLogP4.90
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.90
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)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate (CID 67718457) is tert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H]1C[C@H](Cc2ccccc2C#N)C(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate?
The InChIKey is QRLULZARMNGBMX-FKBYEOEOSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-25(2,3)31-24(29)27-21(13-17-9-5-4-6-10-17)22-15-20(23(28)30-22)14-18-11-7-8-12-19(18)16-26/h7-8,11-12,17,20-22H,4-6,9-10,13-15H2,1-3H3,(H,27,29)/t20-,21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate?
tert-butyl N-[(1S)-1-[(2S,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate has a molecular weight of 426.56 g/mol, XLogP of 4.90, 6 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,4S)-4-[(2-cyanophenyl)methyl]-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate is sourced from PubChem (CID 67718457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).