1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one

C15H28N2O — CID 58855748

IUPAC1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
SMILESCNC(C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C)C(C)(C)C
InChIInChI=1S/C15H28N2O/c1-10-12-8-6-7-11(12)9-17(10)14(18)13(16-5)15(2,3)4/h10-13,16H,6-9H2,1-5H3/t10-,11+,12-,13?/m1/s1
InChIKeyAKYYZRRCYZSIAD-DAAZQVBGSA-N
MW252.40 g/mol
LogP2.27
Rot. Bonds2

About 1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one

1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one (PubChem CID 58855748) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
PubChem CID58855748
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
SMILESCNC(C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C)C(C)(C)C
InChIInChI=1S/C15H28N2O/c1-10-12-8-6-7-11(12)9-17(10)14(18)13(16-5)15(2,3)4/h10-13,16H,6-9H2,1-5H3/t10-,11+,12-,13?/m1/s1
InChIKeyAKYYZRRCYZSIAD-DAAZQVBGSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-2-(methylamino)acetamide
CID 59428198
2-amino-3,3-dimethyl-1-[(3R)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]butan-1-one
CID 70860436
(2S)-N-[1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide
CID 58855739
3,3-dimethyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 21057232
(2S)-1-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
CID 167242697
tert-butyl (3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 147356037
benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
CID 59403556
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 59677749
(2S)-N-[(2S)-1-[(3S,3aS,6aR)-3-formyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-amino-2-cyclohexylacetamide
CID 89040025
tert-butyl (3R,3aR,6aS)-2-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 97053755
(3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;ethyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 159539063
ethyl (3aS,6aR)-2-[(2S)-2-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 142118856

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?
The IUPAC name of 1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one (CID 58855748) is 1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one.
What is the SMILES notation for 1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?
The canonical SMILES for 1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one is CNC(C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C)C(C)(C)C.
What is the InChIKey of 1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?
The InChIKey is AKYYZRRCYZSIAD-DAAZQVBGSA-N. The full InChI is InChI=1S/C15H28N2O/c1-10-12-8-6-7-11(12)9-17(10)14(18)13(16-5)15(2,3)4/h10-13,16H,6-9H2,1-5H3/t10-,11+,12-,13?/m1/s1.
What are the key properties of 1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?
1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one has a molecular weight of 252.40 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-2-(methylamino)butan-1-one is sourced from PubChem (CID 58855748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).