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

C9H16NO4S- — CID 58348222

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate
SMILESCC(C)(C)OC(=O)N1CC(CS(=O)[O-])C1
InChIInChI=1S/C9H17NO4S/c1-9(2,3)14-8(11)10-4-7(5-10)6-15(12)13/h7H,4-6H2,1-3H3,(H,12,13)/p-1
InChIKeyDGZNFXCFUCEEAS-UHFFFAOYSA-M
MW234.30 g/mol
LogP0.73
Rot. Bonds2

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

[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate (PubChem CID 58348222) has the molecular formula C9H16NO4S- and a molecular weight of 234.30 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate
PubChem CID58348222
Molecular FormulaC9H16NO4S-
Molecular Weight234.30 g/mol
Exact Mass234.08
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate
SMILESCC(C)(C)OC(=O)N1CC(CS(=O)[O-])C1
InChIInChI=1S/C9H17NO4S/c1-9(2,3)14-8(11)10-4-7(5-10)6-15(12)13/h7H,4-6H2,1-3H3,(H,12,13)/p-1
InChIKeyDGZNFXCFUCEEAS-UHFFFAOYSA-M
XLogP0.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.73
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-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate
CID 58348292
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-(isocyanomethyl)azetidine-1-carboxylate
CID 83484764
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate
CID 165452616
tert-butyl 3-[[1-(methylamino)cyclopropyl]methyl]azetidine-1-carboxylate
CID 84702067
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 3-methoxysulfinylazetidine-1-carboxylate
CID 138532572
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate (CID 58348222) is [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate is CC(C)(C)OC(=O)N1CC(CS(=O)[O-])C1.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate?
The InChIKey is DGZNFXCFUCEEAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17NO4S/c1-9(2,3)14-8(11)10-4-7(5-10)6-15(12)13/h7H,4-6H2,1-3H3,(H,12,13)/p-1.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate?
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate has a molecular weight of 234.30 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate is sourced from PubChem (CID 58348222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).