tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate

C24H27NO4 — CID 169488047

IUPACtert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C1C/C(=C\c2ccccc2)C(=O)O1
InChIInChI=1S/C24H27NO4/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/h4-14,20-21H,15-16H2,1-3H3,(H,25,27)/b19-14+
InChIKeyNJSDDHGVLLHYSD-XMHGGMMESA-N
MW393.48 g/mol
LogP4.52
Rot. Bonds5

About tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (PubChem CID 169488047) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
PubChem CID169488047
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Nametert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C1C/C(=C\c2ccccc2)C(=O)O1
InChIInChI=1S/C24H27NO4/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/h4-14,20-21H,15-16H2,1-3H3,(H,25,27)/b19-14+
InChIKeyNJSDDHGVLLHYSD-XMHGGMMESA-N
XLogP4.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]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

tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(1S)-1-[(2S)-4-oxoazetidin-2-yl]-2-phenylethyl]carbamate
CID 101130540
tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate
CID 100990528
tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate
CID 101251997
tert-butyl N-[(1R)-1-(1,3-dioxolan-2-yl)-2-phenylethyl]carbamate
CID 170874039
ethyl (5S)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-oxooxolane-3-carboxylate
CID 10970865
tert-butyl N-[(1S)-1-(4-methyl-5-oxo-2H-furan-2-yl)-2-phenylethyl]carbamate
CID 11507971
methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate
CID 11404452
methyl 2-[(2R,3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxiran-2-yl]acetate
CID 15195007
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R,5S)-2-oxo-5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxolan-3-yl]methylsulfanyl]propanoate
CID 11767086
tert-butyl N-[(1S)-1-[(2R,4R)-5-oxo-4-[[4-(2-phenyl-1,3-dioxolan-2-yl)phenyl]methyl]oxolan-2-yl]-2-phenylethyl]carbamate
CID 11455549

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate (CID 169488047) is tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C1C/C(=C\c2ccccc2)C(=O)O1.
What is the InChIKey of tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
The InChIKey is NJSDDHGVLLHYSD-XMHGGMMESA-N. The full InChI is InChI=1S/C24H27NO4/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/h4-14,20-21H,15-16H2,1-3H3,(H,25,27)/b19-14+.
What are the key properties of tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate has a molecular weight of 393.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 169488047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).