ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate

C12H19NO2 — CID 102322919

IUPACethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate
SMILESCCOC(=O)C1=C[C@H]2CCC[C@H]2[C@H](N)C1
InChIInChI=1S/C12H19NO2/c1-2-15-12(14)9-6-8-4-3-5-10(8)11(13)7-9/h6,8,10-11H,2-5,7,13H2,1H3/t8-,10-,11-/m1/s1
InChIKeyMKOAUCJDPYCLIV-FBIMIBRVSA-N
MW209.29 g/mol
LogP1.62
Rot. Bonds2

About ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate

ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate (PubChem CID 102322919) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate
PubChem CID102322919
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate
SMILESCCOC(=O)C1=C[C@H]2CCC[C@H]2[C@H](N)C1
InChIInChI=1S/C12H19NO2/c1-2-15-12(14)9-6-8-4-3-5-10(8)11(13)7-9/h6,8,10-11H,2-5,7,13H2,1H3/t8-,10-,11-/m1/s1
InChIKeyMKOAUCJDPYCLIV-FBIMIBRVSA-N
XLogP1.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate with MolForge

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Related Compounds

ethyl (4R,5R)-5-amino-4-methylcyclohexene-1-carboxylate
CID 102322918
methyl 1-amino-2-methyl-2,3,6,7-tetrahydro-1H-indene-5-carboxylate
CID 57205541
methyl (1S)-1-amino-2-methyl-2,3,6,7-tetrahydro-1H-indene-5-carboxylate
CID 57250475
ethyl (3R,4R,5R)-4-amino-3,5-dimethylcyclohexene-1-carboxylate
CID 58150809
ethyl (3S,4R,5R)-4-amino-3,5-dimethylcyclohexene-1-carboxylate
CID 58150810
ethyl (3R,4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219482
ethyl (3R,4R,5S)-5-amino-4-tert-butyl-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219499
actinium;[(1S,2R,6S)-6-amino-4-methoxycarbonyl-2-(3-methylbutan-2-yl)cyclohex-3-en-1-yl]azanide
CID 58633238
actinium;[2-ethyl-1-[(1S,5R)-3-methoxycarbonyl-5-methylcyclopent-2-en-1-yl]butyl]azanide
CID 59063034
actinium;[1-[(1S,5R)-5-amino-3-methoxycarbonylcyclopent-2-en-1-yl]-2-ethylbutyl]azanide
CID 59063086
Ethyl 5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 76706574
ethyl (4R,5S)-5-amino-4-methyl-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 89893448

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate?
The IUPAC name of ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate (CID 102322919) is ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate.
What is the SMILES notation for ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate?
The canonical SMILES for ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate is CCOC(=O)C1=C[C@H]2CCC[C@H]2[C@H](N)C1.
What is the InChIKey of ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate?
The InChIKey is MKOAUCJDPYCLIV-FBIMIBRVSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-15-12(14)9-6-8-4-3-5-10(8)11(13)7-9/h6,8,10-11H,2-5,7,13H2,1H3/t8-,10-,11-/m1/s1.
What are the key properties of ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate?
ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate is sourced from PubChem (CID 102322919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).