ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate

C21H21N3O2 — CID 668101

IUPACethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)C(N)=C(C#N)C2=C(CCCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-2-26-20(25)21(13-23)18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17(12-22)19(21)24/h3-5,8-9,18H,2,6-7,10-11,24H2,1H3/t18-,21+/m0/s1
InChIKeySUSBFZHHWMBMLU-GHTZIAJQSA-N
MW347.42 g/mol
LogP3.46
Rot. Bonds3

About ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate

ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate (PubChem CID 668101) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
PubChem CID668101
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Nameethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)C(N)=C(C#N)C2=C(CCCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-2-26-20(25)21(13-23)18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17(12-22)19(21)24/h3-5,8-9,18H,2,6-7,10-11,24H2,1H3/t18-,21+/m0/s1
InChIKeySUSBFZHHWMBMLU-GHTZIAJQSA-N
XLogP3.46
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate with MolForge

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Related Compounds

ethyl (1R,2S)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
CID 668102
ethyl (1R,2S,8S)-3-amino-2,4-dicyano-6,6,8-trimethyl-1-phenyl-1,5,7,8-tetrahydronaphthalene-2-carboxylate
CID 51682615
ethyl (1S,2R,8aR)-2,4-dicyano-3-oxo-1-phenyl-1,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 124764074
ethyl (1R,2S,8aS)-3-amino-2,4-dicyano-1-naphthalen-1-yl-6,7,8,8a-tetrahydro-1H-naphthalene-2-carboxylate
CID 51614369
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
2-amino-4-(furan-2-yl)-5,6,7,8-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 4018347
ethyl (4S,4aS)-3,3-dicyano-2-oxo-4-phenyl-4,4a,5,6,7,8-hexahydronaphthalene-1-carboxylate
CID 919564
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
ethyl (1R,2S,3R,6R)-1-cyano-3-hydroxy-4-oxo-2,6-diphenylcyclohexane-1-carboxylate
CID 11451340
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate
CID 12794972
ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 11859201

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate (CID 668101) is ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate is CCOC(=O)[C@@]1(C#N)C(N)=C(C#N)C2=C(CCCC2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate?
The InChIKey is SUSBFZHHWMBMLU-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-2-26-20(25)21(13-23)18(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17(12-22)19(21)24/h3-5,8-9,18H,2,6-7,10-11,24H2,1H3/t18-,21+/m0/s1.
What are the key properties of ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate?
ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 668101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).