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

C16H28N2O5 — CID 503262

IUPAC5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCC(CC)CC(NC(C)=O)C1NC(C(=O)O)CC1C(=O)OC
InChIInChI=1S/C16H28N2O5/c1-5-10(6-2)7-12(17-9(3)19)14-11(16(22)23-4)8-13(18-14)15(20)21/h10-14,18H,5-8H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyXDTZJYDMOHHYDR-UHFFFAOYSA-N
MW328.41 g/mol
LogP0.92
Rot. Bonds8

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

5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 503262) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID503262
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCC(CC)CC(NC(C)=O)C1NC(C(=O)O)CC1C(=O)OC
InChIInChI=1S/C16H28N2O5/c1-5-10(6-2)7-12(17-9(3)19)14-11(16(22)23-4)8-13(18-14)15(20)21/h10-14,18H,5-8H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyXDTZJYDMOHHYDR-UHFFFAOYSA-N
XLogP0.92
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.92
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-methyl-butyl)-4-methoxycarbonyl-pyrrolidine-2-carboxylic acid
CID 503261
(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
dimethyl (2R,4S,5R)-5-propan-2-ylpyrrolidine-2,4-dicarboxylate
CID 139254793

Frequently Asked Questions

What is the IUPAC name of 5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid (CID 503262) is 5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid is CCC(CC)CC(NC(C)=O)C1NC(C(=O)O)CC1C(=O)OC.
What is the InChIKey of 5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is XDTZJYDMOHHYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-5-10(6-2)7-12(17-9(3)19)14-11(16(22)23-4)8-13(18-14)15(20)21/h10-14,18H,5-8H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid?
5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetamido-3-ethylpentyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 503262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).