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'}

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Related Compounds

tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate
CID 134939936
tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
CID 102469512
tert-butyl N-[azetidin-2-yl(phenyl)methyl]carbamate
CID 20795477
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824
3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 151027813
tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 139115237
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl N-[(1R,2S)-2-cyano-1,2-diphenylpropyl]carbamate
CID 101158097
tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate
CID 135004110
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726

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).