(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid

C15H26N2O3 — CID 5329299

IUPAC(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid
SMILESC/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C15H26N2O3/c1-5-6-11-8-13(15(19)20)17-14(11)12(7-9(2)3)16-10(4)18/h5-6,9,11-14,17H,7-8H2,1-4H3,(H,16,18)(H,19,20)/b6-5-/t11-,12+,13-,14-/m1/s1
InChIKeyNDSRVEVPEHGDQY-FWIHLOJWSA-N
MW282.38 g/mol
LogP1.54
Rot. Bonds6

About (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid

(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid (PubChem CID 5329299) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid
PubChem CID5329299
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid
SMILESC/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C15H26N2O3/c1-5-6-11-8-13(15(19)20)17-14(11)12(7-9(2)3)16-10(4)18/h5-6,9,11-14,17H,7-8H2,1-4H3,(H,16,18)(H,19,20)/b6-5-/t11-,12+,13-,14-/m1/s1
InChIKeyNDSRVEVPEHGDQY-FWIHLOJWSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

A-315675
CID 6451053
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-ethenylpyrrolidine-2-carboxylic acid
CID 5329298
Pyrrolidine deriv. 33
CID 5329300
Pyrrolidine deriv. 34
CID 5329301
Pyrrolidine deriv. 35
CID 5329302
(2R,4S,5R)-5-((1R,2S)-1-acetamido-2-methoxypent-4-enyl)-4-(prop-1-enyl)pyrrolidine-2-carboxylic acid
CID 9839683
(2R,4S,5R)-5-((1R,2S)-1-acetamido-2-methoxybut-3-enyl)-4-(prop-1-enyl)pyrrolidine-2-carboxylic acid
CID 9839151
(2R,4S,5R)-5-((R)-acetamido((S,Z)-2,3,4,7-tetrahydrooxepin-2-yl)methyl)-4-(prop-1-enyl)pyrrolidine-2-carboxylic acid
CID 44447490
(2R,4S,5R)-5-((1R,2S)-1-acetamido-2-ethoxypent-4-enyl)-4-(prop-1-enyl)pyrrolidine-2-carboxylic acid
CID 9797338
(2R,4S,5R)-5-((1R,2S)-1-acetamido-2-hydroxypentyl)-4-(prop-1-enyl)pyrrolidine-2-carboxylic acid
CID 9931475
(2R,4S,5R)-5-((1R,2S)-1-acetamido-2-hydroxybutyl)-4-(prop-1-enyl)pyrrolidine-2-carboxylic acid
CID 10221473
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(E)-prop-1-enyl]pyrrolidine-2-carboxylic acid
CID 5329297

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid (CID 5329299) is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid is C/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-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NDSRVEVPEHGDQY-FWIHLOJWSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-5-6-11-8-13(15(19)20)17-14(11)12(7-9(2)3)16-10(4)18/h5-6,9,11-14,17H,7-8H2,1-4H3,(H,16,18)(H,19,20)/b6-5-/t11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid?
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 1.54, 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-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5329299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).