1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid

C12H21NO7S — CID 87578982

IUPAC1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC1CCOS(C)(=O)=O
InChIInChI=1S/C12H21NO7S/c1-11(2,3)20-10(16)13-12(9(14)15)7-8(12)5-6-19-21(4,17)18/h8H,5-7H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyKTHMALWQMGBGDM-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.72
Rot. Bonds6

About 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid (PubChem CID 87578982) has the molecular formula C12H21NO7S and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid
PubChem CID87578982
Molecular FormulaC12H21NO7S
Molecular Weight323.37 g/mol
Exact Mass323.10
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC1CCOS(C)(=O)=O
InChIInChI=1S/C12H21NO7S/c1-11(2,3)20-10(16)13-12(9(14)15)7-8(12)5-6-19-21(4,17)18/h8H,5-7H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyKTHMALWQMGBGDM-UHFFFAOYSA-N
XLogP0.72
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cis-methyl (1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylate
CID 44517098
2-(2-hydroxyethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 67030541
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
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylic acid
CID 23182235
2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate
CID 18453433
tert-butyl N-[(1R,2S)-1-acetyl-2-ethylcyclopropyl]carbamate
CID 59044921
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
(1R)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 138111325
trans-(1R,2S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 20767946
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid (CID 87578982) is 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CC1CCOS(C)(=O)=O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid?
The InChIKey is KTHMALWQMGBGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO7S/c1-11(2,3)20-10(16)13-12(9(14)15)7-8(12)5-6-19-21(4,17)18/h8H,5-7H2,1-4H3,(H,13,16)(H,14,15).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylsulfonyloxyethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 87578982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).