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

C12H20N2O5 — CID 81071213

IUPAC4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCOC(=O)C1CCN(C(=O)NCC(C)CC(=O)O)C1
InChIInChI=1S/C12H20N2O5/c1-8(5-10(15)16)6-13-12(18)14-4-3-9(7-14)11(17)19-2/h8-9H,3-7H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyDKPBFFRLNNNYAX-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.30
Rot. Bonds5

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

4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 81071213) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
PubChem CID81071213
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCOC(=O)C1CCN(C(=O)NCC(C)CC(=O)O)C1
InChIInChI=1S/C12H20N2O5/c1-8(5-10(15)16)6-13-12(18)14-4-3-9(7-14)11(17)19-2/h8-9H,3-7H2,1-2H3,(H,13,18)(H,15,16)
InChIKeyDKPBFFRLNNNYAX-UHFFFAOYSA-N
XLogP0.30
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

3-methoxy-4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 103159678
4-[(3-aminopyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81069884
4-[(3-carbamoylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81072984
3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 81066848
3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 81069003
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
1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031885
4-[[4-(2-hydroxyethoxy)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 82690900
2-hydroxy-3-[(4-methoxycarbonylpiperidine-1-carbonyl)amino]propanoic acid
CID 66167975
1-[(4-ethoxy-2-methyl-4-oxobutyl)carbamoyl]piperidine-4-carboxylic acid
CID 122008165

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid (CID 81071213) is 4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid is COC(=O)C1CCN(C(=O)NCC(C)CC(=O)O)C1.
What is the InChIKey of 4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is DKPBFFRLNNNYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-8(5-10(15)16)6-13-12(18)14-4-3-9(7-14)11(17)19-2/h8-9H,3-7H2,1-2H3,(H,13,18)(H,15,16).
What are the key properties of 4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid?
4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 272.30 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81071213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).