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

C13H19NO4 — CID 11831943

IUPACethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-dihydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate
SMILESC/C=C1/C2=CCCN(C(=O)OCC)[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C13H19NO4/c1-3-8-9-6-5-7-14(13(17)18-4-2)10(9)12(16)11(8)15/h3,6,10-12,15-16H,4-5,7H2,1-2H3/b8-3-/t10-,11-,12-/m0/s1
InChIKeyKEFRJTFAGKIKDM-PNXMJJCVSA-N
MW253.30 g/mol
LogP0.83
Rot. Bonds1

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

ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-dihydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate (PubChem CID 11831943) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-dihydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-dihydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate
PubChem CID11831943
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-dihydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate
SMILESC/C=C1/C2=CCCN(C(=O)OCC)[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C13H19NO4/c1-3-8-9-6-5-7-14(13(17)18-4-2)10(9)12(16)11(8)15/h3,6,10-12,15-16H,4-5,7H2,1-2H3/b8-3-/t10-,11-,12-/m0/s1
InChIKeyKEFRJTFAGKIKDM-PNXMJJCVSA-N
XLogP0.83
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-dihydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
The IUPAC name of ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-dihydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate (CID 11831943) is ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-dihydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate.
What is the SMILES notation for ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-dihydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
The canonical SMILES for ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-dihydroxy-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](O)[C@H]1O.
What is the InChIKey of ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-dihydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
The InChIKey is KEFRJTFAGKIKDM-PNXMJJCVSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-8-9-6-5-7-14(13(17)18-4-2)10(9)12(16)11(8)15/h3,6,10-12,15-16H,4-5,7H2,1-2H3/b8-3-/t10-,11-,12-/m0/s1.
What are the key properties of ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-dihydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-dihydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z,6S,7S,7aS)-5-ethylidene-6,7-dihydroxy-3,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate is sourced from PubChem (CID 11831943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).