3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid

C12H20N2O6 — CID 103159678

IUPAC3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid
SMILESCOC(=O)C1CCN(C(=O)NCC(CC(=O)O)OC)C1
InChIInChI=1S/C12H20N2O6/c1-19-9(5-10(15)16)6-13-12(18)14-4-3-8(7-14)11(17)20-2/h8-9H,3-7H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyWMGZPQNVIBSBJT-UHFFFAOYSA-N
MW288.30 g/mol
LogP-0.32
Rot. Bonds6

About 3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid

3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid (PubChem CID 103159678) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid
PubChem CID103159678
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid
SMILESCOC(=O)C1CCN(C(=O)NCC(CC(=O)O)OC)C1
InChIInChI=1S/C12H20N2O6/c1-19-9(5-10(15)16)6-13-12(18)14-4-3-8(7-14)11(17)20-2/h8-9H,3-7H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyWMGZPQNVIBSBJT-UHFFFAOYSA-N
XLogP-0.32
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81071213
4-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-3-methoxybutanoic acid
CID 103159359
3-methoxy-4-[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 103160151
4-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-3-methoxybutanoic acid
CID 106836750
4-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3-methoxybutanoic acid
CID 103158808
3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid
CID 103159491
3-methoxy-4-[(2-methylthiomorpholine-4-carbonyl)amino]butanoic acid
CID 103160015
4-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-3-methoxybutanoic acid
CID 103159409
3-methoxy-4-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 103159795
1-(2-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 102699573
(2S)-2-hydroxy-3-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]propanoic acid
CID 107840674
2-[[(4-methoxycarbonylpiperidine-1-carbonyl)amino]methyl]butanoic acid
CID 65217912

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid (CID 103159678) is 3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid is COC(=O)C1CCN(C(=O)NCC(CC(=O)O)OC)C1.
What is the InChIKey of 3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid?
The InChIKey is WMGZPQNVIBSBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6/c1-19-9(5-10(15)16)6-13-12(18)14-4-3-8(7-14)11(17)20-2/h8-9H,3-7H2,1-2H3,(H,13,18)(H,15,16).
What are the key properties of 3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid?
3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid has a molecular weight of 288.30 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 103159678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).