(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid

C14H17Cl2NO3 — CID 118093525

IUPAC(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid
SMILESCO[C@H]1CN(Cc2cc(Cl)ccc2Cl)[C@](C)(C(=O)O)C1
InChIInChI=1S/C14H17Cl2NO3/c1-14(13(18)19)6-11(20-2)8-17(14)7-9-5-10(15)3-4-12(9)16/h3-5,11H,6-8H2,1-2H3,(H,18,19)/t11-,14+/m1/s1
InChIKeyQKIWJMXAXLJFOP-RISCZKNCSA-N
MW318.20 g/mol
LogP3.06
Rot. Bonds4

About (2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 118093525) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is (2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid
PubChem CID118093525
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid
SMILESCO[C@H]1CN(Cc2cc(Cl)ccc2Cl)[C@](C)(C(=O)O)C1
InChIInChI=1S/C14H17Cl2NO3/c1-14(13(18)19)6-11(20-2)8-17(14)7-9-5-10(15)3-4-12(9)16/h3-5,11H,6-8H2,1-2H3,(H,18,19)/t11-,14+/m1/s1
InChIKeyQKIWJMXAXLJFOP-RISCZKNCSA-N
XLogP3.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid (CID 118093525) is (2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid is CO[C@H]1CN(Cc2cc(Cl)ccc2Cl)[C@](C)(C(=O)O)C1.
What is the InChIKey of (2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is QKIWJMXAXLJFOP-RISCZKNCSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-14(13(18)19)6-11(20-2)8-17(14)7-9-5-10(15)3-4-12(9)16/h3-5,11H,6-8H2,1-2H3,(H,18,19)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 318.20 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118093525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).