1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one

C18H33NO2 — CID 154971064

IUPAC1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CN(C(C)(C)C)C[C@H]1C(=O)C(C)(C)C
InChIInChI=1S/C18H33NO2/c1-16(2,3)14(20)12-10-19(18(7,8)9)11-13(12)15(21)17(4,5)6/h12-13H,10-11H2,1-9H3/t12-,13?/m1/s1
InChIKeyTZULWNUNDOORLO-PZORYLMUSA-N
MW295.47 g/mol
LogP3.56
Rot. Bonds2

About 1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one

1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 154971064) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one
PubChem CID154971064
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1CN(C(C)(C)C)C[C@H]1C(=O)C(C)(C)C
InChIInChI=1S/C18H33NO2/c1-16(2,3)14(20)12-10-19(18(7,8)9)11-13(12)15(21)17(4,5)6/h12-13H,10-11H2,1-9H3/t12-,13?/m1/s1
InChIKeyTZULWNUNDOORLO-PZORYLMUSA-N
XLogP3.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

methyl (3S,4S)-4-amino-1-tert-butylpyrrolidine-3-carboxylate
CID 89461042
[(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 177166859
N-(1-tert-butylazetidin-3-yl)acetamide
CID 58877828
N-(3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-yl)acetamide
CID 89460475
1-(2-aminocycloheptyl)-2,2-dimethylpropan-1-one
CID 116595247
4-N,6-N,2-tritert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4,6-dicarboxamide
CID 171748853
(3R,4R)-N-(azetidin-3-yl)-1-tert-butyl-4-methylpyrrolidine-3-carboxamide
CID 126550954
3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-ol
CID 90396044
(3R,5S)-1-tert-butylpiperidine-3,4,5-triol
CID 172518129
2,2-dimethyl-1-(2-prop-1-en-2-ylcyclopropyl)propan-1-one
CID 130027282
1-[(1S,2S)-2-hydroxycyclopentyl]-2,2-dimethylpropan-1-one
CID 124704154
1-tert-butylpyrrolidine-3,4-diamine
CID 89335821

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one (CID 154971064) is 1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1CN(C(C)(C)C)C[C@H]1C(=O)C(C)(C)C.
What is the InChIKey of 1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is TZULWNUNDOORLO-PZORYLMUSA-N. The full InChI is InChI=1S/C18H33NO2/c1-16(2,3)14(20)12-10-19(18(7,8)9)11-13(12)15(21)17(4,5)6/h12-13H,10-11H2,1-9H3/t12-,13?/m1/s1.
What are the key properties of 1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one?
1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 295.47 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-1-tert-butyl-4-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 154971064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).