ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate

C15H26N2O6S — CID 138531936

IUPACethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate
SMILESCCOC(=O)C(C)(C)COSN1CC(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H26N2O6S/c1-7-21-12(19)15(5,6)9-22-24-17-8-10(11(17)18)16-13(20)23-14(2,3)4/h10H,7-9H2,1-6H3,(H,16,20)
InChIKeyVPCLHAXYLJPSOK-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.89
Rot. Bonds7

About ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate

ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate (PubChem CID 138531936) has the molecular formula C15H26N2O6S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate
PubChem CID138531936
Molecular FormulaC15H26N2O6S
Molecular Weight362.45 g/mol
Exact Mass362.15
IUPAC Nameethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate
SMILESCCOC(=O)C(C)(C)COSN1CC(NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H26N2O6S/c1-7-21-12(19)15(5,6)9-22-24-17-8-10(11(17)18)16-13(20)23-14(2,3)4/h10H,7-9H2,1-6H3,(H,16,20)
InChIKeyVPCLHAXYLJPSOK-UHFFFAOYSA-N
XLogP1.89
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-(methylamino)-2-oxoazetidin-3-yl]carbamate
CID 11117423
ethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 10615174
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid
CID 18601852
methyl 4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]pentanoate
CID 611542
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[(3S)-1-[4-nitro-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-oxoazetidin-3-yl]carbamate
CID 139641677
tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201990
ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate
CID 142554526
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyacetate
CID 138696066
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate (CID 138531936) is ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate is CCOC(=O)C(C)(C)COSN1CC(NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate?
The InChIKey is VPCLHAXYLJPSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O6S/c1-7-21-12(19)15(5,6)9-22-24-17-8-10(11(17)18)16-13(20)23-14(2,3)4/h10H,7-9H2,1-6H3,(H,16,20).
What are the key properties of ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate?
ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate has a molecular weight of 362.45 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]sulfanyloxypropanoate is sourced from PubChem (CID 138531936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).