(2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C12H20N2O5 — CID 104929470

IUPAC(2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESC=C(C)COCCNC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C12H20N2O5/c1-8(2)7-19-4-3-13-12(18)14-6-9(15)5-10(14)11(16)17/h9-10,15H,1,3-7H2,2H3,(H,13,18)(H,16,17)/t9?,10-/m0/s1
InChIKeyMCUVKSYYJHCMHY-AXDSSHIGSA-N
MW272.30 g/mol
LogP-0.19
Rot. Bonds6

About (2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 104929470) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID104929470
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name(2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESC=C(C)COCCNC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C12H20N2O5/c1-8(2)7-19-4-3-13-12(18)14-6-9(15)5-10(14)11(16)17/h9-10,15H,1,3-7H2,2H3,(H,13,18)(H,16,17)/t9?,10-/m0/s1
InChIKeyMCUVKSYYJHCMHY-AXDSSHIGSA-N
XLogP-0.19
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-4-hydroxy-1-[2-(2-methoxyethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78999454
(2S)-4-hydroxy-1-(3-methoxypropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61196712
(2S,4S)-1-(3-butoxypropylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104864999
(2S,4R)-1-(2-cyclopentyloxyethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841698
(2S,4S)-4-hydroxy-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714620
(2S,4R)-1-(butylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 27339570
(2S)-1-[2-(diethylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61184566
3-methyl-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102783102
(2S,4S)-4-hydroxy-1-(2-methylsulfanylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714838
1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]azetidine-3-carboxylic acid
CID 114469392
(2S,4S)-4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 104866118
4-hydroxy-1-(3-methylsulfinylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113488009

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 104929470) is (2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is C=C(C)COCCNC(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MCUVKSYYJHCMHY-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-8(2)7-19-4-3-13-12(18)14-6-9(15)5-10(14)11(16)17/h9-10,15H,1,3-7H2,2H3,(H,13,18)(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104929470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).