1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid

C12H20N2O5 — CID 55230725

IUPAC1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)C(C)NC(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C12H20N2O5/c1-4-19-11(17)8(3)13-12(18)14-5-7(2)9(6-14)10(15)16/h7-9H,4-6H2,1-3H3,(H,13,18)(H,15,16)
InChIKeySAXHXOCHLYMCTM-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.30
Rot. Bonds4

About 1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid

1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 55230725) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID55230725
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)C(C)NC(=O)N1CC(C)C(C(=O)O)C1
InChIInChI=1S/C12H20N2O5/c1-4-19-11(17)8(3)13-12(18)14-5-7(2)9(6-14)10(15)16/h7-9H,4-6H2,1-3H3,(H,13,18)(H,15,16)
InChIKeySAXHXOCHLYMCTM-UHFFFAOYSA-N
XLogP0.30
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085897
4-methyl-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63720250
1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720993
(2S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714817
(2R)-2-[(3-methoxycarbonyl-4-methylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107567313
4-methyl-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid
CID 63720854
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
methyl (2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]propanoate
CID 941681
1-(2-aminoethylcarbamoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720942
1-(1-ethoxypropan-2-ylcarbamoyl)-3-methylpiperidine-4-carboxylic acid
CID 114278573
(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 54960242
1-[(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719869

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 55230725) is 1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is CCOC(=O)C(C)NC(=O)N1CC(C)C(C(=O)O)C1.
What is the InChIKey of 1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SAXHXOCHLYMCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-4-19-11(17)8(3)13-12(18)14-5-7(2)9(6-14)10(15)16/h7-9H,4-6H2,1-3H3,(H,13,18)(H,15,16).
What are the key properties of 1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55230725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).