1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one

C12H22N2O — CID 178190719

IUPAC1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC[C@H]2CCN[C@H]2C1
InChIInChI=1S/C12H22N2O/c1-9(2)7-12(15)14-6-4-10-3-5-13-11(10)8-14/h9-11,13H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyCZVRRXBRIZAEKE-MNOVXSKESA-N
MW210.32 g/mol
LogP1.24
Rot. Bonds2

About 1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one

1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one (PubChem CID 178190719) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one
PubChem CID178190719
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC[C@H]2CCN[C@H]2C1
InChIInChI=1S/C12H22N2O/c1-9(2)7-12(15)14-6-4-10-3-5-13-11(10)8-14/h9-11,13H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyCZVRRXBRIZAEKE-MNOVXSKESA-N
XLogP1.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)propan-1-one
CID 74881668
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-cyclopropylpropan-1-one
CID 83154259
3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995440
(3aR,7aR)-N-butyl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine-6-carboxamide
CID 178199557
1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 165439664
4-(3-methylbutanoyl)piperazine-2-carboxamide
CID 142644148
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone
CID 107938523
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
CID 156607651
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-methylsulfonylpropan-1-one
CID 104517904
3-methyl-1-[3-(2-methylpropyl)-1,4-diazepan-1-yl]butan-1-one
CID 82243739
(3aR)-6-propan-2-yl-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 166764383
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylbutan-1-one
CID 110867840

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one (CID 178190719) is 1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CC[C@H]2CCN[C@H]2C1.
What is the InChIKey of 1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one?
The InChIKey is CZVRRXBRIZAEKE-MNOVXSKESA-N. The full InChI is InChI=1S/C12H22N2O/c1-9(2)7-12(15)14-6-4-10-3-5-13-11(10)8-14/h9-11,13H,3-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of 1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one?
1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one is sourced from PubChem (CID 178190719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).