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

C14H23ClN2O3 — CID 5329302

IUPAC(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\Cl
InChIInChI=1S/C14H23ClN2O3/c1-8(2)6-11(16-9(3)18)13-10(4-5-15)7-12(17-13)14(19)20/h4-5,8,10-13,17H,6-7H2,1-3H3,(H,16,18)(H,19,20)/b5-4-/t10-,11+,12-,13-/m1/s1
InChIKeyXNNRYJDFIFYKET-MLBAOAEZSA-N
MW302.80 g/mol
LogP1.72
Rot. Bonds6

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

(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 5329302) has the molecular formula C14H23ClN2O3 and a molecular weight of 302.80 g/mol. Its IUPAC name is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid
PubChem CID5329302
Molecular FormulaC14H23ClN2O3
Molecular Weight302.80 g/mol
Exact Mass302.14
IUPAC Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\Cl
InChIInChI=1S/C14H23ClN2O3/c1-8(2)6-11(16-9(3)18)13-10(4-5-15)7-12(17-13)14(19)20/h4-5,8,10-13,17H,6-7H2,1-3H3,(H,16,18)(H,19,20)/b5-4-/t10-,11+,12-,13-/m1/s1
InChIKeyXNNRYJDFIFYKET-MLBAOAEZSA-N
XLogP1.72
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid (CID 5329302) is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid is CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\Cl.
What is the InChIKey of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XNNRYJDFIFYKET-MLBAOAEZSA-N. The full InChI is InChI=1S/C14H23ClN2O3/c1-8(2)6-11(16-9(3)18)13-10(4-5-15)7-12(17-13)14(19)20/h4-5,8,10-13,17H,6-7H2,1-3H3,(H,16,18)(H,19,20)/b5-4-/t10-,11+,12-,13-/m1/s1.
What are the key properties of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid?
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 302.80 g/mol, XLogP of 1.72, 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)-2-chloroethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5329302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).