(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid

C14H24N2O3 — CID 5329298

IUPAC(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid
SMILESC=C[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C14H24N2O3/c1-5-10-7-12(14(18)19)16-13(10)11(6-8(2)3)15-9(4)17/h5,8,10-13,16H,1,6-7H2,2-4H3,(H,15,17)(H,18,19)/t10-,11+,12-,13-/m1/s1
InChIKeyPHVNBKLWNINRKE-YVECIDJPSA-N
MW268.36 g/mol
LogP1.15
Rot. Bonds6

About (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid

(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid (PubChem CID 5329298) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid
PubChem CID5329298
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid
SMILESC=C[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C14H24N2O3/c1-5-10-7-12(14(18)19)16-13(10)11(6-8(2)3)15-9(4)17/h5,8,10-13,16H,1,6-7H2,2-4H3,(H,15,17)(H,18,19)/t10-,11+,12-,13-/m1/s1
InChIKeyPHVNBKLWNINRKE-YVECIDJPSA-N
XLogP1.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid (CID 5329298) is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid is C=C[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid?
The InChIKey is PHVNBKLWNINRKE-YVECIDJPSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-5-10-7-12(14(18)19)16-13(10)11(6-8(2)3)15-9(4)17/h5,8,10-13,16H,1,6-7H2,2-4H3,(H,15,17)(H,18,19)/t10-,11+,12-,13-/m1/s1.
What are the key properties of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid?
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5329298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).