cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate

C13H23NO7S — CID 44517098

IUPACcis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@H]1CCOS(C)(=O)=O
InChIInChI=1S/C13H23NO7S/c1-12(2,3)21-11(16)14-13(10(15)19-4)8-9(13)6-7-20-22(5,17)18/h9H,6-8H2,1-5H3,(H,14,16)/t9-,13+/m1/s1
InChIKeyLDQVEZNLQUPDRE-RNCFNFMXSA-N
MW337.39 g/mol
LogP0.81
Rot. Bonds6

About cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate

cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate (PubChem CID 44517098) has the molecular formula C13H23NO7S and a molecular weight of 337.39 g/mol. Its IUPAC name is cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate
PubChem CID44517098
Molecular FormulaC13H23NO7S
Molecular Weight337.39 g/mol
Exact Mass337.12
IUPAC Namecis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@H]1CCOS(C)(=O)=O
InChIInChI=1S/C13H23NO7S/c1-12(2,3)21-11(16)14-13(10(15)19-4)8-9(13)6-7-20-22(5,17)18/h9H,6-8H2,1-5H3,(H,14,16)/t9-,13+/m1/s1
InChIKeyLDQVEZNLQUPDRE-RNCFNFMXSA-N
XLogP0.81
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid
CID 87578982
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 158428152
methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-oxoethyl)cyclopropane-1-carboxylate
CID 89165047
methyl 2-[bromo(tritio)methyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10892268
methyl (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxyoxolane-3-carboxylate
CID 88870647
2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate
CID 18453433
2-(2-hydroxyethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 67030541
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxycyclobutane-1-carboxylate
CID 135349998
tert-butyl N-[(1R,2S)-1-acetyl-2-ethylcyclopropyl]carbamate
CID 59044921
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate (CID 44517098) is cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate is COC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@H]1CCOS(C)(=O)=O.
What is the InChIKey of cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate?
The InChIKey is LDQVEZNLQUPDRE-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H23NO7S/c1-12(2,3)21-11(16)14-13(10(15)19-4)8-9(13)6-7-20-22(5,17)18/h9H,6-8H2,1-5H3,(H,14,16)/t9-,13+/m1/s1.
What are the key properties of cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate?
cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate has a molecular weight of 337.39 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 44517098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).