3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid

C11H17NO4 — CID 91315120

IUPAC3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
SMILESCC(C)(C)OC(=O)N=C(CC1CC1)C(=O)O
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8(9(13)14)6-7-4-5-7/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyBXQIRZJAHWWUHT-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.25
Rot. Bonds3

About 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid

3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid (PubChem CID 91315120) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
PubChem CID91315120
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
SMILESCC(C)(C)OC(=O)N=C(CC1CC1)C(=O)O
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8(9(13)14)6-7-4-5-7/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyBXQIRZJAHWWUHT-UHFFFAOYSA-N
XLogP2.25
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-3-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 56631024
3,5-Dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 90705597
5-Methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoic acid
CID 91095338
4,4-Dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 91507469
4-[(2-Methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid
CID 144740521
(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid
CID 158905559
(1R)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclopentane-1-carboxylic acid
CID 163972747
methyl (2Z)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]hexanoate
CID 167455730
(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclopentane-1-carboxylic acid
CID 173968410
methyl (2E)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]acetate
CID 177594716

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid (CID 91315120) is 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid is CC(C)(C)OC(=O)N=C(CC1CC1)C(=O)O.
What is the InChIKey of 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
The InChIKey is BXQIRZJAHWWUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8(9(13)14)6-7-4-5-7/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid?
3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid has a molecular weight of 227.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid is sourced from PubChem (CID 91315120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).