3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one

C18H23NO4 — CID 171386250

IUPAC3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one
SMILESCc1cc(C2CCOC2)oc(=O)c1C(=O)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C18H23NO4/c1-11-7-15(14-5-6-22-10-14)23-18(21)16(11)17(20)19-8-12-3-2-4-13(12)9-19/h7,12-14H,2-6,8-10H2,1H3/t12-,13+,14?
InChIKeyFVUAGEKZHUVDCR-PBWFPOADSA-N
MW317.39 g/mol
LogP2.32
Rot. Bonds2

About 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one

3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one (PubChem CID 171386250) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one.

Molecular Properties

Compound Name3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one
PubChem CID171386250
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one
SMILESCc1cc(C2CCOC2)oc(=O)c1C(=O)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C18H23NO4/c1-11-7-15(14-5-6-22-10-14)23-18(21)16(11)17(20)19-8-12-3-2-4-13(12)9-19/h7,12-14H,2-6,8-10H2,1H3/t12-,13+,14?
InChIKeyFVUAGEKZHUVDCR-PBWFPOADSA-N
XLogP2.32
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one?
The IUPAC name of 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one (CID 171386250) is 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one.
What is the SMILES notation for 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one?
The canonical SMILES for 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one is Cc1cc(C2CCOC2)oc(=O)c1C(=O)N1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one?
The InChIKey is FVUAGEKZHUVDCR-PBWFPOADSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11-7-15(14-5-6-22-10-14)23-18(21)16(11)17(20)19-8-12-3-2-4-13(12)9-19/h7,12-14H,2-6,8-10H2,1H3/t12-,13+,14?.
What are the key properties of 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one?
3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one has a molecular weight of 317.39 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one is sourced from PubChem (CID 171386250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).