tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate

C24H23N3O2 — CID 134939936

IUPACtert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)C1Cc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C24H23N3O2/c1-24(2,3)29-23(28)27-22(16-9-5-4-6-10-16)20-13-17-11-7-8-12-19(17)21(20)18(14-25)15-26/h4-12,20,22H,13H2,1-3H3,(H,27,28)/t20?,22-/m1/s1
InChIKeyBHZSOVKSYGLPQM-LWMIZPGFSA-N
MW385.47 g/mol
LogP4.93
Rot. Bonds3

About tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate

tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate (PubChem CID 134939936) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate
PubChem CID134939936
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Nametert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccccc1)C1Cc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C24H23N3O2/c1-24(2,3)29-23(28)27-22(16-9-5-4-6-10-16)20-13-17-11-7-8-12-19(17)21(20)18(14-25)15-26/h4-12,20,22H,13H2,1-3H3,(H,27,28)/t20?,22-/m1/s1
InChIKeyBHZSOVKSYGLPQM-LWMIZPGFSA-N
XLogP4.93
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(R)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
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tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate
CID 102469536
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
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tert-butyl N-[azetidin-2-yl(phenyl)methyl]carbamate
CID 20795477
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1R,2S)-2-cyano-1,2-diphenylpropyl]carbamate
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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
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetic acid
CID 19385930
tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate
CID 110605601
tert-butyl N-[(R)-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-phenylmethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate (CID 134939936) is tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1ccccc1)C1Cc2ccccc2C1=C(C#N)C#N.
What is the InChIKey of tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate?
The InChIKey is BHZSOVKSYGLPQM-LWMIZPGFSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-24(2,3)29-23(28)27-22(16-9-5-4-6-10-16)20-13-17-11-7-8-12-19(17)21(20)18(14-25)15-26/h4-12,20,22H,13H2,1-3H3,(H,27,28)/t20?,22-/m1/s1.
What are the key properties of tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate?
tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate has a molecular weight of 385.47 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[3-(dicyanomethylidene)-1,2-dihydroinden-2-yl]-phenylmethyl]carbamate is sourced from PubChem (CID 134939936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).