1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid

C13H22N2O5 — CID 67495534

IUPAC1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)NC(C(=O)N1CCCC1(C)C(=O)O)C(C)C
InChIInChI=1S/C13H22N2O5/c1-8(2)9(14-12(19)20-4)10(16)15-7-5-6-13(15,3)11(17)18/h8-9H,5-7H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyKYSGKLGXIPVPGQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.83
Rot. Bonds4

About 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid

1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 67495534) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID67495534
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)NC(C(=O)N1CCCC1(C)C(=O)O)C(C)C
InChIInChI=1S/C13H22N2O5/c1-8(2)9(14-12(19)20-4)10(16)15-7-5-6-13(15,3)11(17)18/h8-9H,5-7H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyKYSGKLGXIPVPGQ-UHFFFAOYSA-N
XLogP0.83
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid (CID 67495534) is 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid is COC(=O)NC(C(=O)N1CCCC1(C)C(=O)O)C(C)C.
What is the InChIKey of 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is KYSGKLGXIPVPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-8(2)9(14-12(19)20-4)10(16)15-7-5-6-13(15,3)11(17)18/h8-9H,5-7H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67495534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).