[(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol

C10H21NO4S — CID 136581039

IUPAC[(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol
SMILESCOCCCS(=O)(=O)N1C[C@@H](CO)[C@H](C)C1
InChIInChI=1S/C10H21NO4S/c1-9-6-11(7-10(9)8-12)16(13,14)5-3-4-15-2/h9-10,12H,3-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyIQIVYNNQHSVHMF-ZJUUUORDSA-N
MW251.35 g/mol
LogP-0.09
Rot. Bonds6

About [(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol

[(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol (PubChem CID 136581039) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is [(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol
PubChem CID136581039
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name[(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol
SMILESCOCCCS(=O)(=O)N1C[C@@H](CO)[C@H](C)C1
InChIInChI=1S/C10H21NO4S/c1-9-6-11(7-10(9)8-12)16(13,14)5-3-4-15-2/h9-10,12H,3-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyIQIVYNNQHSVHMF-ZJUUUORDSA-N
XLogP-0.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol (CID 136581039) is [(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol is COCCCS(=O)(=O)N1C[C@@H](CO)[C@H](C)C1.
What is the InChIKey of [(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol?
The InChIKey is IQIVYNNQHSVHMF-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-9-6-11(7-10(9)8-12)16(13,14)5-3-4-15-2/h9-10,12H,3-8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of [(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol?
[(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol has a molecular weight of 251.35 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-(3-methoxypropylsulfonyl)-4-methylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 136581039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).