(2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one

C20H35NO2 — CID 129252879

IUPAC(2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one
SMILESCC(C)[C@H](C(=O)N1C2CCCC2C[C@H]1C(C)C)C1CCOCC1
InChIInChI=1S/C20H35NO2/c1-13(2)18-12-16-6-5-7-17(16)21(18)20(22)19(14(3)4)15-8-10-23-11-9-15/h13-19H,5-12H2,1-4H3/t16?,17?,18-,19-/m0/s1
InChIKeyNWZZGKWXEIZPKP-BTRQGYIVSA-N
MW321.51 g/mol
LogP4.11
Rot. Bonds4

About (2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one

(2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one (PubChem CID 129252879) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is (2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one
PubChem CID129252879
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name(2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one
SMILESCC(C)[C@H](C(=O)N1C2CCCC2C[C@H]1C(C)C)C1CCOCC1
InChIInChI=1S/C20H35NO2/c1-13(2)18-12-16-6-5-7-17(16)21(18)20(22)19(14(3)4)15-8-10-23-11-9-15/h13-19H,5-12H2,1-4H3/t16?,17?,18-,19-/m0/s1
InChIKeyNWZZGKWXEIZPKP-BTRQGYIVSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one?
The IUPAC name of (2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one (CID 129252879) is (2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one.
What is the SMILES notation for (2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one?
The canonical SMILES for (2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one is CC(C)[C@H](C(=O)N1C2CCCC2C[C@H]1C(C)C)C1CCOCC1.
What is the InChIKey of (2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one?
The InChIKey is NWZZGKWXEIZPKP-BTRQGYIVSA-N. The full InChI is InChI=1S/C20H35NO2/c1-13(2)18-12-16-6-5-7-17(16)21(18)20(22)19(14(3)4)15-8-10-23-11-9-15/h13-19H,5-12H2,1-4H3/t16?,17?,18-,19-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one?
(2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one has a molecular weight of 321.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(oxan-4-yl)-1-[(2S)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]butan-1-one is sourced from PubChem (CID 129252879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).