ethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate

C18H27NO5 — CID 11602485

IUPACethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate
SMILESC/C=C1/C2=CCCN(C(=O)OCC)[C@@H]2[C@H](OC(=O)C(C)(C)C)[C@H]1O
InChIInChI=1S/C18H27NO5/c1-6-11-12-9-8-10-19(17(22)23-7-2)13(12)15(14(11)20)24-16(21)18(3,4)5/h6,9,13-15,20H,7-8,10H2,1-5H3/b11-6-/t13-,14-,15-/m0/s1
InChIKeyIFQVERQKBIMBDM-FZKPQRPZSA-N
MW337.42 g/mol
LogP2.42
Rot. Bonds2

About ethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate

ethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate (PubChem CID 11602485) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate
PubChem CID11602485
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Nameethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate
SMILESC/C=C1/C2=CCCN(C(=O)OCC)[C@@H]2[C@H](OC(=O)C(C)(C)C)[C@H]1O
InChIInChI=1S/C18H27NO5/c1-6-11-12-9-8-10-19(17(22)23-7-2)13(12)15(14(11)20)24-16(21)18(3,4)5/h6,9,13-15,20H,7-8,10H2,1-5H3/b11-6-/t13-,14-,15-/m0/s1
InChIKeyIFQVERQKBIMBDM-FZKPQRPZSA-N
XLogP2.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
The IUPAC name of ethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate (CID 11602485) is ethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate.
What is the SMILES notation for ethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
The canonical SMILES for ethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate is C/C=C1/C2=CCCN(C(=O)OCC)[C@@H]2[C@H](OC(=O)C(C)(C)C)[C@H]1O.
What is the InChIKey of ethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
The InChIKey is IFQVERQKBIMBDM-FZKPQRPZSA-N. The full InChI is InChI=1S/C18H27NO5/c1-6-11-12-9-8-10-19(17(22)23-7-2)13(12)15(14(11)20)24-16(21)18(3,4)5/h6,9,13-15,20H,7-8,10H2,1-5H3/b11-6-/t13-,14-,15-/m0/s1.
What are the key properties of ethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
ethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z,6S,7S,7aS)-7-(2,2-dimethylpropanoyloxy)-5-ethylidene-6-hydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate is sourced from PubChem (CID 11602485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).