2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid

C10H17NO4 — CID 170354774

IUPAC2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid
SMILESCCCCOC(=O)C1CC1(NC)C(=O)O
InChIInChI=1S/C10H17NO4/c1-3-4-5-15-8(12)7-6-10(7,11-2)9(13)14/h7,11H,3-6H2,1-2H3,(H,13,14)
InChIKeyCFNSPPKWPNVTQJ-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.39
Rot. Bonds6

About 2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid

2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid (PubChem CID 170354774) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid
PubChem CID170354774
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid
SMILESCCCCOC(=O)C1CC1(NC)C(=O)O
InChIInChI=1S/C10H17NO4/c1-3-4-5-15-8(12)7-6-10(7,11-2)9(13)14/h7,11H,3-6H2,1-2H3,(H,13,14)
InChIKeyCFNSPPKWPNVTQJ-UHFFFAOYSA-N
XLogP0.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
butyl (2S,3S)-7-oxospiro[2.4]heptane-2-carboxylate
CID 15496932
butyl 3,3-difluorocyclobutane-1-carboxylate
CID 59382823
1,2,3-tris(butoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 151020581
butyl 1,5-dimethyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 54196861
1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
butyl hydrogen carbonate
CID 157271096
butyl 1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 131862738
trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 70803881
trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 100933944
7-(2,2,5,5-tetramethylpyrrolidine-3-carbonyl)oxyheptyl 2,2,5,5-tetramethylpyrrolidine-3-carboxylate
CID 138723922

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid (CID 170354774) is 2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid is CCCCOC(=O)C1CC1(NC)C(=O)O.
What is the InChIKey of 2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid?
The InChIKey is CFNSPPKWPNVTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-3-4-5-15-8(12)7-6-10(7,11-2)9(13)14/h7,11H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid?
2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonyl-1-(methylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170354774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).