ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate

C16H20N2O3 — CID 132523842

IUPACethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC1N(C(=O)c1ccccn1)CC2
InChIInChI=1S/C16H20N2O3/c1-2-21-15(20)16-8-5-7-13(16)18(11-9-16)14(19)12-6-3-4-10-17-12/h3-4,6,10,13H,2,5,7-9,11H2,1H3/t13?,16-/m1/s1
InChIKeyMPWRAAWGPRKVCV-FQNRMIAFSA-N
MW288.35 g/mol
LogP2.03
Rot. Bonds3

About ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate

ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate (PubChem CID 132523842) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate
PubChem CID132523842
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC1N(C(=O)c1ccccn1)CC2
InChIInChI=1S/C16H20N2O3/c1-2-21-15(20)16-8-5-7-13(16)18(11-9-16)14(19)12-6-3-4-10-17-12/h3-4,6,10,13H,2,5,7-9,11H2,1H3/t13?,16-/m1/s1
InChIKeyMPWRAAWGPRKVCV-FQNRMIAFSA-N
XLogP2.03
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate?
The IUPAC name of ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate (CID 132523842) is ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate.
What is the SMILES notation for ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate?
The canonical SMILES for ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate is CCOC(=O)[C@@]12CCCC1N(C(=O)c1ccccn1)CC2.
What is the InChIKey of ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate?
The InChIKey is MPWRAAWGPRKVCV-FQNRMIAFSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-21-15(20)16-8-5-7-13(16)18(11-9-16)14(19)12-6-3-4-10-17-12/h3-4,6,10,13H,2,5,7-9,11H2,1H3/t13?,16-/m1/s1.
What are the key properties of ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate?
ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR)-1-(pyridine-2-carbonyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate is sourced from PubChem (CID 132523842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).