ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

C24H30N2O4 — CID 53300026

IUPACethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCCC1)C2
InChIInChI=1S/C24H30N2O4/c1-2-30-23(29)24-12-8-11-20(24)26(17-18-9-4-3-5-10-18)22(28)19(16-24)15-21(27)25-13-6-7-14-25/h3-5,9-11,19H,2,6-8,12-17H2,1H3/t19-,24+/m1/s1
InChIKeyNARLKRABSBBJQR-DVECYGJZSA-N
MW410.51 g/mol
LogP3.27
Rot. Bonds6

About ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300026) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300026
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Nameethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCCC1)C2
InChIInChI=1S/C24H30N2O4/c1-2-30-23(29)24-12-8-11-20(24)26(17-18-9-4-3-5-10-18)22(28)19(16-24)15-21(27)25-13-6-7-14-25/h3-5,9-11,19H,2,6-8,12-17H2,1H3/t19-,24+/m1/s1
InChIKeyNARLKRABSBBJQR-DVECYGJZSA-N
XLogP3.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300026) is ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCCC1)C2.
What is the InChIKey of ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is NARLKRABSBBJQR-DVECYGJZSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-2-30-23(29)24-12-8-11-20(24)26(17-18-9-4-3-5-10-18)22(28)19(16-24)15-21(27)25-13-6-7-14-25/h3-5,9-11,19H,2,6-8,12-17H2,1H3/t19-,24+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).