1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one

C13H23NO — CID 163454206

IUPAC1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(C)C
InChIInChI=1S/C13H23NO/c1-4-12(15)13-11-7-5-6-10(11)8-14(13)9(2)3/h9-11,13H,4-8H2,1-3H3/t10-,11-,13-/m0/s1
InChIKeyBJBSTIROZZRQMA-GVXVVHGQSA-N
MW209.33 g/mol
LogP2.47
Rot. Bonds3

About 1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one

1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one (PubChem CID 163454206) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one
PubChem CID163454206
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(C)C
InChIInChI=1S/C13H23NO/c1-4-12(15)13-11-7-5-6-10(11)8-14(13)9(2)3/h9-11,13H,4-8H2,1-3H3/t10-,11-,13-/m0/s1
InChIKeyBJBSTIROZZRQMA-GVXVVHGQSA-N
XLogP2.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one (CID 163454206) is 1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one is CCC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(C)C.
What is the InChIKey of 1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one?
The InChIKey is BJBSTIROZZRQMA-GVXVVHGQSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-12(15)13-11-7-5-6-10(11)8-14(13)9(2)3/h9-11,13H,4-8H2,1-3H3/t10-,11-,13-/m0/s1.
What are the key properties of 1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one?
1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,6aR)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 163454206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).