ethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate

C16H27NO2 — CID 13446619

IUPACethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CCC[C@@H]2C=C[C@@H]1N(CC)CC
InChIInChI=1S/C16H27NO2/c1-4-17(5-2)14-11-10-12-8-7-9-13(12)15(14)16(18)19-6-3/h10-15H,4-9H2,1-3H3/t12-,13-,14+,15+/m1/s1
InChIKeySJEUIMLKMYSYDR-KBXIAJHMSA-N
MW265.40 g/mol
LogP2.86
Rot. Bonds5

About ethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate

ethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate (PubChem CID 13446619) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is ethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
PubChem CID13446619
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nameethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CCC[C@@H]2C=C[C@@H]1N(CC)CC
InChIInChI=1S/C16H27NO2/c1-4-17(5-2)14-11-10-12-8-7-9-13(12)15(14)16(18)19-6-3/h10-15H,4-9H2,1-3H3/t12-,13-,14+,15+/m1/s1
InChIKeySJEUIMLKMYSYDR-KBXIAJHMSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The IUPAC name of ethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate (CID 13446619) is ethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate.
What is the SMILES notation for ethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The canonical SMILES for ethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate is CCOC(=O)[C@H]1[C@@H]2CCC[C@@H]2C=C[C@@H]1N(CC)CC.
What is the InChIKey of ethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
The InChIKey is SJEUIMLKMYSYDR-KBXIAJHMSA-N. The full InChI is InChI=1S/C16H27NO2/c1-4-17(5-2)14-11-10-12-8-7-9-13(12)15(14)16(18)19-6-3/h10-15H,4-9H2,1-3H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of ethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate?
ethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate has a molecular weight of 265.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4S,5S,7aR)-5-(diethylamino)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 13446619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).