tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate

C21H25N3O2 — CID 102469524

IUPACtert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@H]1CCCCC1=C(C#N)C#N
InChIInChI=1S/C21H25N3O2/c1-21(2,3)26-20(25)24-19(15-9-5-4-6-10-15)18-12-8-7-11-17(18)16(13-22)14-23/h4-6,9-10,18-19H,7-8,11-12H2,1-3H3,(H,24,25)/t18-,19-/m0/s1
InChIKeyXAGJOPYAACTEDT-OALUTQOASA-N
MW351.45 g/mol
LogP4.79
Rot. Bonds3

About tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate

tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate (PubChem CID 102469524) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate
PubChem CID102469524
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Nametert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@H]1CCCCC1=C(C#N)C#N
InChIInChI=1S/C21H25N3O2/c1-21(2,3)26-20(25)24-19(15-9-5-4-6-10-15)18-12-8-7-11-17(18)16(13-22)14-23/h4-6,9-10,18-19H,7-8,11-12H2,1-3H3,(H,24,25)/t18-,19-/m0/s1
InChIKeyXAGJOPYAACTEDT-OALUTQOASA-N
XLogP4.79
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.79
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-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate (CID 102469524) is tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@H]1CCCCC1=C(C#N)C#N.
What is the InChIKey of tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate?
The InChIKey is XAGJOPYAACTEDT-OALUTQOASA-N. The full InChI is InChI=1S/C21H25N3O2/c1-21(2,3)26-20(25)24-19(15-9-5-4-6-10-15)18-12-8-7-11-17(18)16(13-22)14-23/h4-6,9-10,18-19H,7-8,11-12H2,1-3H3,(H,24,25)/t18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate?
tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate has a molecular weight of 351.45 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-[(1S)-2-(dicyanomethylidene)cyclohexyl]-phenylmethyl]carbamate is sourced from PubChem (CID 102469524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).