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

C25H37NO4 — CID 10740590

IUPACtert-butyl N-benzyl-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)N(Cc2ccccc2)C(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C25H37NO4/c1-17(2)13-20-15-22(29-23(20)27)21(14-18(3)4)26(24(28)30-25(5,6)7)16-19-11-9-8-10-12-19/h8-12,18,20-22H,1,13-16H2,2-7H3/t20-,21+,22+/m1/s1
InChIKeyXMISPJAZTPCISA-FSSWDIPSSA-N
MW415.57 g/mol
LogP5.74
Rot. Bonds8

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

tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate (PubChem CID 10740590) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate
PubChem CID10740590
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Nametert-butyl N-benzyl-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)N(Cc2ccccc2)C(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C25H37NO4/c1-17(2)13-20-15-22(29-23(20)27)21(14-18(3)4)26(24(28)30-25(5,6)7)16-19-11-9-8-10-12-19/h8-12,18,20-22H,1,13-16H2,2-7H3/t20-,21+,22+/m1/s1
InChIKeyXMISPJAZTPCISA-FSSWDIPSSA-N
XLogP5.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
(2R,5S)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 17040153
[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate
CID 11474746
[(4R,5S)-3-butyl-2-oxo-4-(3-phenylpropyl)-1,3-oxazolidin-5-yl]methyl cyclohexanecarboxylate
CID 44413323
[(4R,5S)-3-butyl-2-oxo-4-(3-phenylpropyl)-1,3-oxazolidin-5-yl]methyl octanoate
CID 44413324
2-Oxazolidinone, 3-[(2S,4S)-4-azido-2-(1-methylethyl)-1-oxo-4-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]butyl]-4-(phenylmethyl)-, (4S)-
CID 53385507
ethyl 3-[(2R,5S)-9-benzyl-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate
CID 60160418
(2S,5S)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 92320369
2-[(Tert-butoxy)carbonyl]-3-phenyl-2-azabicyclo[2.1.1]hexane-1-carboxylicacid
CID 165693641
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
CID 10448866

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-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-benzyl-N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate (CID 10740590) is tert-butyl N-benzyl-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-benzyl-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-benzyl-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)N(Cc2ccccc2)C(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate?
The InChIKey is XMISPJAZTPCISA-FSSWDIPSSA-N. The full InChI is InChI=1S/C25H37NO4/c1-17(2)13-20-15-22(29-23(20)27)21(14-18(3)4)26(24(28)30-25(5,6)7)16-19-11-9-8-10-12-19/h8-12,18,20-22H,1,13-16H2,2-7H3/t20-,21+,22+/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate?
tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate has a molecular weight of 415.57 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(1S)-3-methyl-1-[(2S,4R)-4-(2-methylprop-2-enyl)-5-oxooxolan-2-yl]butyl]carbamate is sourced from PubChem (CID 10740590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).