4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid

C12H20N2O5 — CID 122022100

IUPAC4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESCOC(=O)CC1CCCN1C(=O)NCCCC(=O)O
InChIInChI=1S/C12H20N2O5/c1-19-11(17)8-9-4-3-7-14(9)12(18)13-6-2-5-10(15)16/h9H,2-8H2,1H3,(H,13,18)(H,15,16)
InChIKeyTVAPLYLXGIIMRF-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.59
Rot. Bonds6

About 4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid

4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid (PubChem CID 122022100) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
PubChem CID122022100
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESCOC(=O)CC1CCCN1C(=O)NCCCC(=O)O
InChIInChI=1S/C12H20N2O5/c1-19-11(17)8-9-4-3-7-14(9)12(18)13-6-2-5-10(15)16/h9H,2-8H2,1H3,(H,13,18)(H,15,16)
InChIKeyTVAPLYLXGIIMRF-UHFFFAOYSA-N
XLogP0.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.59
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

4-[(2-ethylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61208817
5-[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 54916732
7-[(2-ethylpyrrolidine-1-carbonyl)amino]heptanoic acid
CID 61207841
4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid
CID 104690969
2-[1-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61371746
2-[1-[3-(methylamino)propylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 61404883
methyl 2-[1-(ethylcarbamoyl)piperidin-2-yl]acetate
CID 61010980
4-[[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021378
2-[1-(butylcarbamoyl)piperidin-2-yl]acetic acid
CID 61010692
2-[1-[2-(dimethylcarbamoylamino)ethylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 83114337
3-[(2-ethylpiperidine-1-carbonyl)amino]propanoic acid
CID 61194702
2-[1-(3-cyclopentylpropylcarbamoyl)piperidin-2-yl]acetic acid
CID 106005378

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid (CID 122022100) is 4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid is COC(=O)CC1CCCN1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The InChIKey is TVAPLYLXGIIMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-19-11(17)8-9-4-3-7-14(9)12(18)13-6-2-5-10(15)16/h9H,2-8H2,1H3,(H,13,18)(H,15,16).
What are the key properties of 4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 272.30 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122022100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).