(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide

C14H25N3O4 — CID 143100942

IUPAC(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CCCN1COCC)C(=O)C(N)=O
InChIInChI=1S/C14H25N3O4/c1-3-6-10(12(18)13(15)19)16-14(20)11-7-5-8-17(11)9-21-4-2/h10-11H,3-9H2,1-2H3,(H2,15,19)(H,16,20)/t10?,11-/m0/s1
InChIKeyDJYLQJPQQZMQMD-DTIOYNMSSA-N
MW299.37 g/mol
LogP-0.22
Rot. Bonds9

About (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide

(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide (PubChem CID 143100942) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide
PubChem CID143100942
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CCCN1COCC)C(=O)C(N)=O
InChIInChI=1S/C14H25N3O4/c1-3-6-10(12(18)13(15)19)16-14(20)11-7-5-8-17(11)9-21-4-2/h10-11H,3-9H2,1-2H3,(H2,15,19)(H,16,20)/t10?,11-/m0/s1
InChIKeyDJYLQJPQQZMQMD-DTIOYNMSSA-N
XLogP-0.22
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-[(1-propylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 23184420
N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide
CID 76749559
N-(1-amino-5-cyclobutyl-1,2-dioxopentan-3-yl)-1-methylpyrrolidine-2-carboxamide
CID 143358728
(2R)-2-[(1-propylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119369844
methyl (2S)-2-[[(2S)-1-(2-ethoxy-2-oxoethyl)pyrrolidine-2-carbonyl]amino]propanoate
CID 18597526
N-(2-amino-1-cyclopropylethyl)-1-propylpyrrolidine-2-carboxamide;dihydrochloride
CID 119612936
(2R)-2-[[(2S)-1-butanoylpiperidine-2-carbonyl]amino]pentanoic acid
CID 97338754
(2R)-N-methyl-1-propylpyrrolidine-2-carboxamide
CID 142459881
(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[2-[3-[(3R)-3-hydroxybutoxy]-4-methylcyclohexa-1,5-dien-1-yl]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxamide
CID 142090964
N-[1-(dimethylamino)-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-methyl-5-(methylamino)hex-3-enyl]pyrrolidine-2-carboxamide
CID 161486265
1-(4-amino-3-ethoxybutyl)pyrrolidine-2-carboxamide
CID 63072374
ethyl 1-(2-ethoxyethyl)pyrrolidine-2-carboxylate
CID 62028361

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide (CID 143100942) is (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1CCCN1COCC)C(=O)C(N)=O.
What is the InChIKey of (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide?
The InChIKey is DJYLQJPQQZMQMD-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-3-6-10(12(18)13(15)19)16-14(20)11-7-5-8-17(11)9-21-4-2/h10-11H,3-9H2,1-2H3,(H2,15,19)(H,16,20)/t10?,11-/m0/s1.
What are the key properties of (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide?
(2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide has a molecular weight of 299.37 g/mol, XLogP of -0.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-amino-1,2-dioxohexan-3-yl)-1-(ethoxymethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143100942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).