tert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate

C12H18N2O3 — CID 131744668

IUPACtert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC/C(=C\C#N)OC1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-9-4-5-10(6-7-13)16-8-9/h6,9H,4-5,8H2,1-3H3,(H,14,15)/b10-6+/t9-/m0/s1
InChIKeyRJCUMWZBUQLWBM-CMWXKVOJSA-N
MW238.29 g/mol
LogP2.10
Rot. Bonds1

About tert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate

tert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate (PubChem CID 131744668) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate
PubChem CID131744668
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC/C(=C\C#N)OC1
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-9-4-5-10(6-7-13)16-8-9/h6,9H,4-5,8H2,1-3H3,(H,14,15)/b10-6+/t9-/m0/s1
InChIKeyRJCUMWZBUQLWBM-CMWXKVOJSA-N
XLogP2.10
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]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-(4-ethoxycyclohex-3-en-1-yl)carbamate
CID 91113406
[(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid
CID 118484488
[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamic acid
CID 118484489
[6-(Cyanomethylidene)oxan-3-yl]carbamic acid
CID 118484499
tert-butyl [(3S,6Z)-6-(cyanomethylene)tetrahydro-2H-pyran-3-yl]carbamate
CID 118494579
tert-butyl N-[(3S)-6-(cyanomethylidene)oxan-3-yl]carbamate
CID 123283860
tert-butyl N-[(3R)-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 143810595
tert-butyl N-[(6Z)-6-(cyanomethylidene)oxan-3-yl]carbamate
CID 144954873
[(3S)-6-(cyanomethylidene)oxan-3-yl]carbamic acid
CID 173607731
ethyl N-[6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 2751297
ethyl N-[(2R,3R)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 7159956
ethyl N-[(2R,3S)-6-cyano-2-(ethoxycarbonylamino)-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 7159958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate (CID 131744668) is tert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC/C(=C\C#N)OC1.
What is the InChIKey of tert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate?
The InChIKey is RJCUMWZBUQLWBM-CMWXKVOJSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-9-4-5-10(6-7-13)16-8-9/h6,9H,4-5,8H2,1-3H3,(H,14,15)/b10-6+/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate?
tert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate has a molecular weight of 238.29 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,6E)-6-(cyanomethylidene)oxan-3-yl]carbamate is sourced from PubChem (CID 131744668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).