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

C24H35NO4 — CID 15708260

IUPACtert-butyl N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C24H35NO4/c1-24(2,3)29-23(27)25-20(15-18-12-8-5-9-13-18)21-16-19(22(26)28-21)14-17-10-6-4-7-11-17/h4,6-7,10-11,18-21H,5,8-9,12-16H2,1-3H3,(H,25,27)/t19-,20+,21+/m1/s1
InChIKeyUDTYOELAIVMMDT-HKBOAZHASA-N
MW401.55 g/mol
LogP5.02
Rot. Bonds6

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

tert-butyl N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate (PubChem CID 15708260) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
PubChem CID15708260
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Nametert-butyl N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1
InChIInChI=1S/C24H35NO4/c1-24(2,3)29-23(27)25-20(15-18-12-8-5-9-13-18)21-16-19(22(26)28-21)14-17-10-6-4-7-11-17/h4,6-7,10-11,18-21H,5,8-9,12-16H2,1-3H3,(H,25,27)/t19-,20+,21+/m1/s1
InChIKeyUDTYOELAIVMMDT-HKBOAZHASA-N
XLogP5.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.02
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)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate (CID 15708260) is tert-butyl N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate?
The InChIKey is UDTYOELAIVMMDT-HKBOAZHASA-N. The full InChI is InChI=1S/C24H35NO4/c1-24(2,3)29-23(27)25-20(15-18-12-8-5-9-13-18)21-16-19(22(26)28-21)14-17-10-6-4-7-11-17/h4,6-7,10-11,18-21H,5,8-9,12-16H2,1-3H3,(H,25,27)/t19-,20+,21+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate?
tert-butyl N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate has a molecular weight of 401.55 g/mol, XLogP of 5.02, 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)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate is sourced from PubChem (CID 15708260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).