ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate

C13H17NO3 — CID 135041379

IUPACethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@]2(C#N)C(=O)CC[C@H]12
InChIInChI=1S/C13H17NO3/c1-2-17-12(16)9-4-3-7-13(8-14)10(9)5-6-11(13)15/h9-10H,2-7H2,1H3/t9-,10+,13+/m0/s1
InChIKeyNBNARGHIUURRNV-OPQQBVKSSA-N
MW235.28 g/mol
LogP1.84
Rot. Bonds2

About ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate

ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate (PubChem CID 135041379) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
PubChem CID135041379
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@]2(C#N)C(=O)CC[C@H]12
InChIInChI=1S/C13H17NO3/c1-2-17-12(16)9-4-3-7-13(8-14)10(9)5-6-11(13)15/h9-10H,2-7H2,1H3/t9-,10+,13+/m0/s1
InChIKeyNBNARGHIUURRNV-OPQQBVKSSA-N
XLogP1.84
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate with MolForge

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Related Compounds

Ethyl 2-cyano-2-(3-oxocyclohexyl)acetate
CID 11183406
methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethyl-3-oxo-1,2,3a,5,6,7-hexahydroindene-4-carboxylate
CID 146260774
cis-Ethyl 7-methyl-9-oxospiro[4.5]decane-6-carboxylate
CID 131732745
methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate
CID 10987512
(1R,3aR,4S,7aS)-1-Cyano-7a-methyl-3-oxooctahydro-1H-inden-4-yl acetate
CID 51055178
ethyl (1R,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate
CID 60166700
ethyl (3aR,4R,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 135021498
ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 135021645
ethyl (1S,4aR,10aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,9,10,10a-decahydrobenzo[8]annulene-1-carboxylate
CID 135021646
ethyl (1R,4aS,6S,8aR)-4a-cyano-6-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 135041299
ethyl (1S,4aS,6S,8aR)-4a-cyano-6-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 135041324
ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate
CID 135041332

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate?
The IUPAC name of ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate (CID 135041379) is ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate.
What is the SMILES notation for ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate?
The canonical SMILES for ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate is CCOC(=O)[C@H]1CCC[C@]2(C#N)C(=O)CC[C@H]12.
What is the InChIKey of ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate?
The InChIKey is NBNARGHIUURRNV-OPQQBVKSSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-17-12(16)9-4-3-7-13(8-14)10(9)5-6-11(13)15/h9-10H,2-7H2,1H3/t9-,10+,13+/m0/s1.
What are the key properties of ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate?
ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4S,7aS)-7a-cyano-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate is sourced from PubChem (CID 135041379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).