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

C9H13NO5 — CID 67416997

IUPAC1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC1=O
InChIInChI=1S/C9H13NO5/c1-8(2,3)15-7(14)10-9(6(12)13)4-5(9)11/h4H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyCXQBXYORTKCPIR-UHFFFAOYSA-N
MW215.20 g/mol
LogP0.31
Rot. Bonds2

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

1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid (PubChem CID 67416997) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid
PubChem CID67416997
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC1=O
InChIInChI=1S/C9H13NO5/c1-8(2,3)15-7(14)10-9(6(12)13)4-5(9)11/h4H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyCXQBXYORTKCPIR-UHFFFAOYSA-N
XLogP0.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydrocyclopenta[b]pyridine-7-carboxylic acid
CID 118482775
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 2733195
3,4-bis(ethenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 156652644
tert-butyl N-(1-methyl-3-oxocyclopentyl)carbamate
CID 126970299
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
(1R,2S,5R,6R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 67237769
tert-butyl N-(3-methyl-5-oxopyrrolidin-3-yl)carbamate
CID 105467655
trans-(1R,2S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 20767946
(1R)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 138111325
tert-butyl N-(1-propan-2-ylcyclopropyl)carbamate
CID 20811777
trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 155858395
6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 138110145

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid (CID 67416997) is 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CC1=O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid?
The InChIKey is CXQBXYORTKCPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-8(2,3)15-7(14)10-9(6(12)13)4-5(9)11/h4H2,1-3H3,(H,10,14)(H,12,13).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid has a molecular weight of 215.20 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid is sourced from PubChem (CID 67416997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).