1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid

C9H15NO5 — CID 163240457

IUPAC1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid
SMILESCC(C)COC(=O)NOC1(C(=O)O)CC1
InChIInChI=1S/C9H15NO5/c1-6(2)5-14-8(13)10-15-9(3-4-9)7(11)12/h6H,3-5H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyXZFBDWCKCZOCGW-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.92
Rot. Bonds5

About 1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid

1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid (PubChem CID 163240457) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid
PubChem CID163240457
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid
SMILESCC(C)COC(=O)NOC1(C(=O)O)CC1
InChIInChI=1S/C9H15NO5/c1-6(2)5-14-8(13)10-15-9(3-4-9)7(11)12/h6H,3-5H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyXZFBDWCKCZOCGW-UHFFFAOYSA-N
XLogP0.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]carbamate
CID 65121479
2-methylpropyl N-pyridin-1-ium-1-ylcarbamate
CID 22749022
2-methylpropyl N-hydroxycarbamate
CID 22467
2-methylpropyl N-ethoxycarbamate
CID 115575426
2-methylpropyl N-pyridin-1-ium-1-ylcarbamate chloride
CID 22749021
2-methylpropyl N-[[1-(aminomethyl)cyclopropyl]methyl]carbamate
CID 115456912
4-ethyl-1-(2-methylpropoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 43163264
2-methylpropyl N-propan-2-ylcarbamate
CID 20815988
2-methylpropyl N-[1-(aminomethyl)cyclopentyl]carbamate
CID 63766538
2-methylpropyl N-(2,2-dimethylpropyl)carbamate
CID 88893905
2-methylpropyl N-[dimethyl(sulfanyl)-λ4-sulfanyl]carbamate
CID 146227835
2-methylpropyl N-[2-(3,3-dimethylpyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 70320103

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid (CID 163240457) is 1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid is CC(C)COC(=O)NOC1(C(=O)O)CC1.
What is the InChIKey of 1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid?
The InChIKey is XZFBDWCKCZOCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-6(2)5-14-8(13)10-15-9(3-4-9)7(11)12/h6H,3-5H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of 1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid?
1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 163240457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).