tert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate

C9H16N2O3S — CID 15813286

IUPACtert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate
SMILESCON1C[C@H](NC(=O)OC(C)(C)C)C1=S
InChIInChI=1S/C9H16N2O3S/c1-9(2,3)14-8(12)10-6-5-11(13-4)7(6)15/h6H,5H2,1-4H3,(H,10,12)/t6-/m0/s1
InChIKeyIKZWQQPBUMPXDJ-LURJTMIESA-N
MW232.30 g/mol
LogP1.08
Rot. Bonds2

About tert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate

tert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate (PubChem CID 15813286) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate
PubChem CID15813286
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Nametert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate
SMILESCON1C[C@H](NC(=O)OC(C)(C)C)C1=S
InChIInChI=1S/C9H16N2O3S/c1-9(2,3)14-8(12)10-6-5-11(13-4)7(6)15/h6H,5H2,1-4H3,(H,10,12)/t6-/m0/s1
InChIKeyIKZWQQPBUMPXDJ-LURJTMIESA-N
XLogP1.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 45092180
tert-butyl N-[(3S)-1-(methylamino)-2-oxoazetidin-3-yl]carbamate
CID 11117423
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate
CID 139885591
tert-butyl 3-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 15136241
tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate
CID 91546648
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-(1-tert-butylazetidin-3-yl)carbamate
CID 89460397
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid
CID 18601852
tert-butyl N-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)carbamate
CID 19995537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate (CID 15813286) is tert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate is CON1C[C@H](NC(=O)OC(C)(C)C)C1=S.
What is the InChIKey of tert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate?
The InChIKey is IKZWQQPBUMPXDJ-LURJTMIESA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-9(2,3)14-8(12)10-6-5-11(13-4)7(6)15/h6H,5H2,1-4H3,(H,10,12)/t6-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate has a molecular weight of 232.30 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-methoxy-2-sulfanylideneazetidin-3-yl]carbamate is sourced from PubChem (CID 15813286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).