tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate

C24H33Cl2NO4 — CID 15708326

IUPACtert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H]1C[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)O1
InChIInChI=1S/C24H33Cl2NO4/c1-24(2,3)31-23(29)27-20(13-15-7-5-4-6-8-15)21-14-17(22(28)30-21)11-16-9-10-18(25)19(26)12-16/h9-10,12,15,17,20-21H,4-8,11,13-14H2,1-3H3,(H,27,29)/t17-,20+,21+/m1/s1
InChIKeyZTCGHZSIHDROQY-QMMLZNLJSA-N
MW470.44 g/mol
LogP6.33
Rot. Bonds6

About tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate (PubChem CID 15708326) has the molecular formula C24H33Cl2NO4 and a molecular weight of 470.44 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate
PubChem CID15708326
Molecular FormulaC24H33Cl2NO4
Molecular Weight470.44 g/mol
Exact Mass469.18
IUPAC Nametert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H]1C[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)O1
InChIInChI=1S/C24H33Cl2NO4/c1-24(2,3)31-23(29)27-20(13-15-7-5-4-6-8-15)21-14-17(22(28)30-21)11-16-9-10-18(25)19(26)12-16/h9-10,12,15,17,20-21H,4-8,11,13-14H2,1-3H3,(H,27,29)/t17-,20+,21+/m1/s1
InChIKeyZTCGHZSIHDROQY-QMMLZNLJSA-N
XLogP6.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate (CID 15708326) is tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H]1C[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate?
The InChIKey is ZTCGHZSIHDROQY-QMMLZNLJSA-N. The full InChI is InChI=1S/C24H33Cl2NO4/c1-24(2,3)31-23(29)27-20(13-15-7-5-4-6-8-15)21-14-17(22(28)30-21)11-16-9-10-18(25)19(26)12-16/h9-10,12,15,17,20-21H,4-8,11,13-14H2,1-3H3,(H,27,29)/t17-,20+,21+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate has a molecular weight of 470.44 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-cyclohexyl-1-[(2S,4R)-4-[(3,4-dichlorophenyl)methyl]-5-oxooxolan-2-yl]ethyl]carbamate is sourced from PubChem (CID 15708326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).