(2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid

C11H16N2O4 — CID 59911178

IUPAC(2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid
SMILESC#CONC(C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C(C)=O
InChIInChI=1S/C11H16N2O4/c1-4-17-13-6(2)10-8(7(3)14)5-9(12-10)11(15)16/h1,6,8-10,12-13H,5H2,2-3H3,(H,15,16)/t6?,8-,9+,10-/m0/s1
InChIKeyYVSMVQZNBYJBIA-KQLRBDFZSA-N
MW240.26 g/mol
LogP-0.49
Rot. Bonds5

About (2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid

(2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 59911178) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID59911178
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid
SMILESC#CONC(C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C(C)=O
InChIInChI=1S/C11H16N2O4/c1-4-17-13-6(2)10-8(7(3)14)5-9(12-10)11(15)16/h1,6,8-10,12-13H,5H2,2-3H3,(H,15,16)/t6?,8-,9+,10-/m0/s1
InChIKeyYVSMVQZNBYJBIA-KQLRBDFZSA-N
XLogP-0.49
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,5R)-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid
CID 59911159
1-[(2R,3R,5R)-5-acetyl-2-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-3-yl]ethanone
CID 59911103
1-[4-amino-5-[1-(ethynoxyamino)ethyl]-1-methylpyrrolidin-2-yl]ethanone
CID 23384662
(2S,4R)-azetidine-2,4-dicarboxylic acid
CID 2733517
(2S,4R)-4-(dimethoxymethyl)azetidine-2-carboxylic acid
CID 18640525
(2R,4R)-4-methylazetidine-2-carboxylic acid
CID 138039816
(2R,4R,5S)-4-methoxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
CID 54511745
(2R,4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-aminopyrrolidine-2-carboxylic acid
CID 23384607
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
(2S)-4-acetamido-5-(1-acetamido-3-ethylpentyl)pyrrolidine-2-carboxylic acid
CID 70008881
(2S)-5-(1-acetamido-3-methylbutyl)-4-ethenylpyrrolidine-2-carboxylic acid
CID 70011890
(2R,4S,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propylpyrrolidine-2-carboxylic acid
CID 23384579

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid (CID 59911178) is (2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid is C#CONC(C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C(C)=O.
What is the InChIKey of (2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YVSMVQZNBYJBIA-KQLRBDFZSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-4-17-13-6(2)10-8(7(3)14)5-9(12-10)11(15)16/h1,6,8-10,12-13H,5H2,2-3H3,(H,15,16)/t6?,8-,9+,10-/m0/s1.
What are the key properties of (2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid?
(2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-4-acetyl-5-[1-(ethynoxyamino)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59911178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).