3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid

C12H19NO5 — CID 122111579

IUPAC3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid
SMILESCCOC(=O)C1(C(=O)N(C)CC(C)C(=O)O)CC1
InChIInChI=1S/C12H19NO5/c1-4-18-11(17)12(5-6-12)10(16)13(3)7-8(2)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyJUGAHFVUMRCGPQ-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.51
Rot. Bonds6

About 3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid

3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid (PubChem CID 122111579) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid
PubChem CID122111579
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid
SMILESCCOC(=O)C1(C(=O)N(C)CC(C)C(=O)O)CC1
InChIInChI=1S/C12H19NO5/c1-4-18-11(17)12(5-6-12)10(16)13(3)7-8(2)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyJUGAHFVUMRCGPQ-UHFFFAOYSA-N
XLogP0.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxypropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62335708
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
CID 107877476
2-methyl-3-[methyl-(1-phenylcyclopropanecarbonyl)amino]propanoic acid
CID 55008067
ethyl 1-carbamothioylcyclopropane-1-carboxylate
CID 155971303
3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 64575850
1-O'-(2-aminoethyl) 1-O-ethyl cyclopropane-1,1-dicarboxylate
CID 151131649
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
1-[butan-2-yl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095052
2-methyl-3-[methyl(nonanoyl)amino]propanoic acid
CID 55008354
3-[(2,2-dimethylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid
CID 106703400
3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid
CID 122107742
3-[[2-(ethoxycarbonylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 55007638

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid (CID 122111579) is 3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid is CCOC(=O)C1(C(=O)N(C)CC(C)C(=O)O)CC1.
What is the InChIKey of 3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is JUGAHFVUMRCGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-18-11(17)12(5-6-12)10(16)13(3)7-8(2)9(14)15/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid?
3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethoxycarbonylcyclopropanecarbonyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122111579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).