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

C18H31NO4 — CID 11023822

IUPACtert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate
SMILESC=C(C)C[C@@H]1C[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C18H31NO4/c1-11(2)8-13-10-15(22-16(13)20)14(9-12(3)4)19-17(21)23-18(5,6)7/h12-15H,1,8-10H2,2-7H3,(H,19,21)/t13-,14+,15+/m1/s1
InChIKeyVWDDEWDIXUELPE-ILXRZTDVSA-N
MW325.45 g/mol
LogP3.82
Rot. Bonds6

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

tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate (PubChem CID 11023822) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate
PubChem CID11023822
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nametert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate
SMILESC=C(C)C[C@@H]1C[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C18H31NO4/c1-11(2)8-13-10-15(22-16(13)20)14(9-12(3)4)19-17(21)23-18(5,6)7/h12-15H,1,8-10H2,2-7H3,(H,19,21)/t13-,14+,15+/m1/s1
InChIKeyVWDDEWDIXUELPE-ILXRZTDVSA-N
XLogP3.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate (CID 11023822) is tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate is C=C(C)C[C@@H]1C[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate?
The InChIKey is VWDDEWDIXUELPE-ILXRZTDVSA-N. The full InChI is InChI=1S/C18H31NO4/c1-11(2)8-13-10-15(22-16(13)20)14(9-12(3)4)19-17(21)23-18(5,6)7/h12-15H,1,8-10H2,2-7H3,(H,19,21)/t13-,14+,15+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate?
tert-butyl N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate has a molecular weight of 325.45 g/mol, XLogP of 3.82, 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)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate is sourced from PubChem (CID 11023822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).