tert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate

C13H22N2O3 — CID 166993801

IUPACtert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate
SMILES[H]/N=C(\C=C/NC(=O)OC(C)(C)C)C1CCOCC1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(16)15-7-4-11(14)10-5-8-17-9-6-10/h4,7,10,14H,5-6,8-9H2,1-3H3,(H,15,16)/b7-4-,14-11+
InChIKeyULPJSWJLJBYCSS-VEELRMRUSA-N
MW254.33 g/mol
LogP2.47
Rot. Bonds3

About tert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate

tert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate (PubChem CID 166993801) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate
PubChem CID166993801
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate
SMILES[H]/N=C(\C=C/NC(=O)OC(C)(C)C)C1CCOCC1
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(16)15-7-4-11(14)10-5-8-17-9-6-10/h4,7,10,14H,5-6,8-9H2,1-3H3,(H,15,16)/b7-4-,14-11+
InChIKeyULPJSWJLJBYCSS-VEELRMRUSA-N
XLogP2.47
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]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 (Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 164678963
tert-butyl N-[2-(oxan-4-yl)-2-oxoethyl]carbamate
CID 75406583
tert-butyl N-[2-(oxan-4-ylamino)ethyl]carbamate
CID 58117128
tert-butyl N-(oxan-4-ylmethylsulfamoyl)carbamate
CID 155097474
tert-butyl N-[(E)-4-(oxan-4-ylmethylamino)but-2-enyl]carbamate
CID 107253288
tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
CID 59094980
tert-butyl N-(oxan-3-yl)carbamate
CID 63789746
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate
CID 7168105
tert-butyl N-[1-(oxan-4-yl)azetidin-3-yl]carbamate
CID 147187788
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
tert-butyl N-[(1E)-penta-1,3-dienyl]carbamate
CID 149434182
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate (CID 166993801) is tert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate is [H]/N=C(\C=C/NC(=O)OC(C)(C)C)C1CCOCC1.
What is the InChIKey of tert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate?
The InChIKey is ULPJSWJLJBYCSS-VEELRMRUSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(16)15-7-4-11(14)10-5-8-17-9-6-10/h4,7,10,14H,5-6,8-9H2,1-3H3,(H,15,16)/b7-4-,14-11+.
What are the key properties of tert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate?
tert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate has a molecular weight of 254.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3-imino-3-(oxan-4-yl)prop-1-enyl]carbamate is sourced from PubChem (CID 166993801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).