ethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate

C27H31NO4 — CID 10993764

IUPACethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate
SMILESC/C=C1/[C@@H]2C=CCN(C(=O)OCC)[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H31NO4/c1-3-22-23-16-11-17-28(27(29)30-4-2)24(23)26(32-19-21-14-9-6-10-15-21)25(22)31-18-20-12-7-5-8-13-20/h3,5-16,23-26H,4,17-19H2,1-2H3/b22-3-/t23-,24-,25-,26-/m0/s1
InChIKeyFZVCCPUKXAIQOC-RRKACFAFSA-N
MW433.55 g/mol
LogP5.13
Rot. Bonds7

About ethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate

ethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate (PubChem CID 10993764) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate
PubChem CID10993764
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Nameethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate
SMILESC/C=C1/[C@@H]2C=CCN(C(=O)OCC)[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H31NO4/c1-3-22-23-16-11-17-28(27(29)30-4-2)24(23)26(32-19-21-14-9-6-10-15-21)25(22)31-18-20-12-7-5-8-13-20/h3,5-16,23-26H,4,17-19H2,1-2H3/b22-3-/t23-,24-,25-,26-/m0/s1
InChIKeyFZVCCPUKXAIQOC-RRKACFAFSA-N
XLogP5.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,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 (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
The IUPAC name of ethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate (CID 10993764) is ethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate.
What is the SMILES notation for ethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
The canonical SMILES for ethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate is C/C=C1/[C@@H]2C=CCN(C(=O)OCC)[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
The InChIKey is FZVCCPUKXAIQOC-RRKACFAFSA-N. The full InChI is InChI=1S/C27H31NO4/c1-3-22-23-16-11-17-28(27(29)30-4-2)24(23)26(32-19-21-14-9-6-10-15-21)25(22)31-18-20-12-7-5-8-13-20/h3,5-16,23-26H,4,17-19H2,1-2H3/b22-3-/t23-,24-,25-,26-/m0/s1.
What are the key properties of ethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate?
ethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,5Z,6S,7S,7aS)-5-ethylidene-6,7-bis(phenylmethoxy)-4a,6,7,7a-tetrahydro-2H-cyclopenta[b]pyridine-1-carboxylate is sourced from PubChem (CID 10993764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).