methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate

C18H24N2O4 — CID 102373895

IUPACmethyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate
SMILESC=CCC1C=CC(C(=O)N2CC[C@H]3CC[C@@H](O)[C@H]32)=CN1C(=O)OC
InChIInChI=1S/C18H24N2O4/c1-3-4-14-7-5-13(11-20(14)18(23)24-2)17(22)19-10-9-12-6-8-15(21)16(12)19/h3,5,7,11-12,14-16,21H,1,4,6,8-10H2,2H3/t12-,14?,15-,16+/m1/s1
InChIKeyRKJNXHYRIIJNMS-OHRKKDJYSA-N
MW332.40 g/mol
LogP1.83
Rot. Bonds3

About methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate

methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate (PubChem CID 102373895) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate
PubChem CID102373895
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namemethyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate
SMILESC=CCC1C=CC(C(=O)N2CC[C@H]3CC[C@@H](O)[C@H]32)=CN1C(=O)OC
InChIInChI=1S/C18H24N2O4/c1-3-4-14-7-5-13(11-20(14)18(23)24-2)17(22)19-10-9-12-6-8-15(21)16(12)19/h3,5,7,11-12,14-16,21H,1,4,6,8-10H2,2H3/t12-,14?,15-,16+/m1/s1
InChIKeyRKJNXHYRIIJNMS-OHRKKDJYSA-N
XLogP1.83
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate (CID 102373895) is methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate is C=CCC1C=CC(C(=O)N2CC[C@H]3CC[C@@H](O)[C@H]32)=CN1C(=O)OC.
What is the InChIKey of methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate?
The InChIKey is RKJNXHYRIIJNMS-OHRKKDJYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-4-14-7-5-13(11-20(14)18(23)24-2)17(22)19-10-9-12-6-8-15(21)16(12)19/h3,5,7,11-12,14-16,21H,1,4,6,8-10H2,2H3/t12-,14?,15-,16+/m1/s1.
What are the key properties of methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate?
methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,6R,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-2-prop-2-enyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102373895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).