tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C21H31NO6 — CID 10834407

IUPACtert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCOc1ccc(/C(C)=C/CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H31NO6/c1-15(16-9-11-17(25-8)12-10-16)13-14-22(18(23)26-20(2,3)4)28-19(24)27-21(5,6)7/h9-13H,14H2,1-8H3/b15-13+
InChIKeyPZVQSEURCLDELR-FYWRMAATSA-N
MW393.48 g/mol
LogP5.20
Rot. Bonds4

About tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 10834407) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
PubChem CID10834407
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Nametert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCOc1ccc(/C(C)=C/CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H31NO6/c1-15(16-9-11-17(25-8)12-10-16)13-14-22(18(23)26-20(2,3)4)28-19(24)27-21(5,6)7/h9-13H,14H2,1-8H3/b15-13+
InChIKeyPZVQSEURCLDELR-FYWRMAATSA-N
XLogP5.20
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate 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 [3,3-diphenylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 10741053
tert-butyl [[(E)-3-[3-(4-methoxyphenoxy)phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 10697459
tert-butyl [[(E)-3-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 10530692
4-(4-methoxyphenyl)pent-3-enoic acid
CID 57142531
tert-butyl N-(4-methoxyphenyl)-N-[(E)-2-methylbut-2-enyl]carbamate
CID 11680858
tert-butyl [3-(4-methoxyphenyl)sulfanylpropanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 18368972
(E)-5-(4-methoxyphenyl)hex-4-enoic acid
CID 82079765
tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 10840575
tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate
CID 138972967
1-(4-methoxyphenyl)-5-methylhex-4-en-1-one
CID 11160278
4-(4-methoxyphenyl)pent-3-en-1-amine
CID 76997387
tert-butyl N-[(E,1R)-1,4-diphenylpent-3-enyl]-N-methylcarbamate
CID 144980444

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 10834407) is tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is COc1ccc(/C(C)=C/CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is PZVQSEURCLDELR-FYWRMAATSA-N. The full InChI is InChI=1S/C21H31NO6/c1-15(16-9-11-17(25-8)12-10-16)13-14-22(18(23)26-20(2,3)4)28-19(24)27-21(5,6)7/h9-13H,14H2,1-8H3/b15-13+.
What are the key properties of tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 393.48 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[(E)-3-(4-methoxyphenyl)but-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 10834407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).