1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one

C13H25NO2 — CID 158442458

IUPAC1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one
SMILES[2H]C([2H])(C)C(=O)N1CC(OC)(C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C13H25NO2/c1-7-11(15)14-9-13(16-6,8-10(14)2)12(3,4)5/h10H,7-9H2,1-6H3/t10-,13?/m0/s1/i7D2
InChIKeyMQBHCZYUKCTLAC-RCKGMYNASA-N
MW229.36 g/mol
LogP2.45
Rot. Bonds2

About 1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one

1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one (PubChem CID 158442458) has the molecular formula C13H25NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one
PubChem CID158442458
Molecular FormulaC13H25NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one
SMILES[2H]C([2H])(C)C(=O)N1CC(OC)(C(C)(C)C)C[C@@H]1C
InChIInChI=1S/C13H25NO2/c1-7-11(15)14-9-13(16-6,8-10(14)2)12(3,4)5/h10H,7-9H2,1-6H3/t10-,13?/m0/s1/i7D2
InChIKeyMQBHCZYUKCTLAC-RCKGMYNASA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one?
The IUPAC name of 1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one (CID 158442458) is 1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one.
What is the SMILES notation for 1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one?
The canonical SMILES for 1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one is [2H]C([2H])(C)C(=O)N1CC(OC)(C(C)(C)C)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one?
The InChIKey is MQBHCZYUKCTLAC-RCKGMYNASA-N. The full InChI is InChI=1S/C13H25NO2/c1-7-11(15)14-9-13(16-6,8-10(14)2)12(3,4)5/h10H,7-9H2,1-6H3/t10-,13?/m0/s1/i7D2.
What are the key properties of 1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one?
1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one has a molecular weight of 229.36 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one is sourced from PubChem (CID 158442458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).