(2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid

C12H19NO3 — CID 58212617

IUPAC(2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid
SMILESC=CC[C@H](C)C(=O)N1C[C@@H](C)C[C@H]1C(=O)O
InChIInChI=1S/C12H19NO3/c1-4-5-9(3)11(14)13-7-8(2)6-10(13)12(15)16/h4,8-10H,1,5-7H2,2-3H3,(H,15,16)/t8-,9-,10-/m0/s1
InChIKeyCGHMCCHCDNUTRW-GUBZILKMSA-N
MW225.29 g/mol
LogP1.52
Rot. Bonds4

About (2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58212617) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID58212617
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid
SMILESC=CC[C@H](C)C(=O)N1C[C@@H](C)C[C@H]1C(=O)O
InChIInChI=1S/C12H19NO3/c1-4-5-9(3)11(14)13-7-8(2)6-10(13)12(15)16/h4,8-10H,1,5-7H2,2-3H3,(H,15,16)/t8-,9-,10-/m0/s1
InChIKeyCGHMCCHCDNUTRW-GUBZILKMSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 54259808
(2S,4R)-1-(4-carboxy-2-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 70609607
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid
CID 14036345
(2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 14036337
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 12619538
(2S,4R)-1-[(4S)-4-amino-4-carboxybutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118245943
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 11595335
4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 114421064
(2R,4R)-4-methyl-1-methylsulfanylcarbothioylpyrrolidine-2-carboxylic acid
CID 130857682
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
(2R)-1,4-dimethylpyrrolidine-2-carboxylic acid
CID 175489667

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid (CID 58212617) is (2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid is C=CC[C@H](C)C(=O)N1C[C@@H](C)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CGHMCCHCDNUTRW-GUBZILKMSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-5-9(3)11(14)13-7-8(2)6-10(13)12(15)16/h4,8-10H,1,5-7H2,2-3H3,(H,15,16)/t8-,9-,10-/m0/s1.
What are the key properties of (2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methyl-1-[(2S)-2-methylpent-4-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58212617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).