2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid

C12H20N2O5 — CID 55096838

IUPAC2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid
SMILESCCOC(=O)C1CCCN1C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C12H20N2O5/c1-4-19-11(17)9-6-5-7-14(9)12(18)13(3)8(2)10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyWDNBBDULYOXDJE-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.54
Rot. Bonds4

About 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid

2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid (PubChem CID 55096838) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid
PubChem CID55096838
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid
SMILESCCOC(=O)C1CCCN1C(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C12H20N2O5/c1-4-19-11(17)9-6-5-7-14(9)12(18)13(3)8(2)10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyWDNBBDULYOXDJE-UHFFFAOYSA-N
XLogP0.54
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 114875756
ethyl (2R)-1-[6-[(2R)-2-ethoxycarbonylpyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 10150705
2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 79270281
2-[(2-ethylpiperidine-1-carbonyl)-methylamino]propanoic acid
CID 62637552
3-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)amino]-2-hydroxypropanoic acid
CID 66167842
2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79284149
ethyl 1-(2,3-dimethylbutanoyl)piperidine-2-carboxylate
CID 78958335
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183
ethyl 1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 55006105
3-[(2-ethoxycarbonylpiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 62670640
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid (CID 55096838) is 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid is CCOC(=O)C1CCCN1C(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid?
The InChIKey is WDNBBDULYOXDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-4-19-11(17)9-6-5-7-14(9)12(18)13(3)8(2)10(15)16/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid?
2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid has a molecular weight of 272.30 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 55096838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).