5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid

C14H24N2O5 — CID 503261

IUPAC5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1CC(C(=O)O)NC1C(CC(C)C)NC(C)=O
InChIInChI=1S/C14H24N2O5/c1-7(2)5-10(15-8(3)17)12-9(14(20)21-4)6-11(16-12)13(18)19/h7,9-12,16H,5-6H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyOXAVBPLKPVSWSQ-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.14
Rot. Bonds6

About 5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid

5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 503261) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID503261
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)C1CC(C(=O)O)NC1C(CC(C)C)NC(C)=O
InChIInChI=1S/C14H24N2O5/c1-7(2)5-10(15-8(3)17)12-9(14(20)21-4)6-11(16-12)13(18)19/h7,9-12,16H,5-6H2,1-4H3,(H,15,17)(H,18,19)
InChIKeyOXAVBPLKPVSWSQ-UHFFFAOYSA-N
XLogP0.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(Acetylamino)-3-methylbutyl]-4-(methoxycarbonyl)proline
CID 449200
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-propanoylpyrrolidine-2-carboxylic acid
CID 5329288
(2R,4R,5R)-4-amino-5-[(1S)-1-acetamido-3-methylbutyl]pyrrolidine-2-carboxylic acid
CID 5329290
Pyrrolidine deriv. 17
CID 5329286
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 5329287
(2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(methylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 5329289
5-(Acetamidomethyl)-4-methoxycarbonyl-pyrrolidine-2-carboxylic acid
CID 503260
5-(1-Acetamido-3-ethyl-pentyl)-4-methoxycarbonyl-pyrrolidine-2-carboxylic acid
CID 503262
5-Oxo-3-pentylproline
CID 256631
(4S)-2-butyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
CID 69184285
(2R,4R,5R)-5-(acetamidomethyl)-4-ethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69869836
2-O-(1-fluorobutyl) 4-O-methyl (2R,4R,5R)-5-(acetamidomethyl)pyrrolidine-2,4-dicarboxylate
CID 69953214

Frequently Asked Questions

What is the IUPAC name of 5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid (CID 503261) is 5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid is COC(=O)C1CC(C(=O)O)NC1C(CC(C)C)NC(C)=O.
What is the InChIKey of 5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is OXAVBPLKPVSWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-7(2)5-10(15-8(3)17)12-9(14(20)21-4)6-11(16-12)13(18)19/h7,9-12,16H,5-6H2,1-4H3,(H,15,17)(H,18,19).
What are the key properties of 5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid?
5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetamido-3-methylbutyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 503261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).