1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate

C10H18NO4S- — CID 58348292

IUPAC1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate
SMILESCC(C1CN(C(=O)OC(C)(C)C)C1)S(=O)[O-]
InChIInChI=1S/C10H19NO4S/c1-7(16(13)14)8-5-11(6-8)9(12)15-10(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14)/p-1
InChIKeyCQPJSQJZANNYFO-UHFFFAOYSA-M
MW248.32 g/mol
LogP1.12
Rot. Bonds2

About 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate

1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate (PubChem CID 58348292) has the molecular formula C10H18NO4S- and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate.

Molecular Properties

Compound Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate
PubChem CID58348292
Molecular FormulaC10H18NO4S-
Molecular Weight248.32 g/mol
Exact Mass248.10
IUPAC Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate
SMILESCC(C1CN(C(=O)OC(C)(C)C)C1)S(=O)[O-]
InChIInChI=1S/C10H19NO4S/c1-7(16(13)14)8-5-11(6-8)9(12)15-10(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14)/p-1
InChIKeyCQPJSQJZANNYFO-UHFFFAOYSA-M
XLogP1.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200
tert-butyl 3-[(1R)-1-aminoethyl]azetidine-1-carboxylate
CID 86332880
tert-butyl 3-(3-hydroxybutan-2-yl)azetidine-1-carboxylate
CID 135396451
tert-butyl 3-propan-2-yloxyazetidine-1-carboxylate
CID 59346870
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate
CID 58348222
tert-butyl 3-[(1R)-1-amino-2-methoxy-2-oxoethyl]azetidine-1-carboxylate
CID 124585912
tert-butyl 3-[(1R)-1-(propan-2-ylamino)ethyl]azetidine-1-carboxylate
CID 97174928
2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 58520870
tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate
CID 154703134
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate?
The IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate (CID 58348292) is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate.
What is the SMILES notation for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate?
The canonical SMILES for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate is CC(C1CN(C(=O)OC(C)(C)C)C1)S(=O)[O-].
What is the InChIKey of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate?
The InChIKey is CQPJSQJZANNYFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19NO4S/c1-7(16(13)14)8-5-11(6-8)9(12)15-10(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14)/p-1.
What are the key properties of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate?
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate has a molecular weight of 248.32 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate is sourced from PubChem (CID 58348292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).