methyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

C16H22N2O3 — CID 97350488

IUPACmethyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@H]1CN(Cc1nc(C)ccc1O)C2
InChIInChI=1S/C16H22N2O3/c1-11-5-6-14(19)13(17-11)9-18-8-12-4-3-7-16(12,10-18)15(20)21-2/h5-6,12,19H,3-4,7-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyUKOURTZGXNRNRN-LRDDRELGSA-N
MW290.36 g/mol
LogP1.87
Rot. Bonds3

About methyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate

methyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (PubChem CID 97350488) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
PubChem CID97350488
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12CCC[C@H]1CN(Cc1nc(C)ccc1O)C2
InChIInChI=1S/C16H22N2O3/c1-11-5-6-14(19)13(17-11)9-18-8-12-4-3-7-16(12,10-18)15(20)21-2/h5-6,12,19H,3-4,7-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyUKOURTZGXNRNRN-LRDDRELGSA-N
XLogP1.87
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate (CID 97350488) is methyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is COC(=O)[C@]12CCC[C@H]1CN(Cc1nc(C)ccc1O)C2.
What is the InChIKey of methyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
The InChIKey is UKOURTZGXNRNRN-LRDDRELGSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-5-6-14(19)13(17-11)9-18-8-12-4-3-7-16(12,10-18)15(20)21-2/h5-6,12,19H,3-4,7-10H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of methyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate?
methyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aR)-2-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate is sourced from PubChem (CID 97350488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).