(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C20H18Cl2FNO4 — CID 130184720

IUPAC(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl
InChIInChI=1S/C20H18Cl2FNO4/c1-11-4-5-13(8-15(11)21)28-10-12-7-17(23)14(9-16(12)22)19(25)24-6-2-3-18(24)20(26)27/h4-5,7-9,18H,2-3,6,10H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyORYQXTCKVBFCTF-SFHVURJKSA-N
MW426.27 g/mol
LogP4.71
Rot. Bonds5

About (2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 130184720) has the molecular formula C20H18Cl2FNO4 and a molecular weight of 426.27 g/mol. Its IUPAC name is (2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID130184720
Molecular FormulaC20H18Cl2FNO4
Molecular Weight426.27 g/mol
Exact Mass425.06
IUPAC Name(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl
InChIInChI=1S/C20H18Cl2FNO4/c1-11-4-5-13(8-15(11)21)28-10-12-7-17(23)14(9-16(12)22)19(25)24-6-2-3-18(24)20(26)27/h4-5,7-9,18H,2-3,6,10H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyORYQXTCKVBFCTF-SFHVURJKSA-N
XLogP4.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid
CID 118501542
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
tert-butyl (2S)-1-[5-cyclopropyl-4-[2-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118649153
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016788
1-(2-fluoro-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 62514425
(2S)-1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 82815286
1-(4-methoxy-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 119175727
(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137837
1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092192
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 130184720) is (2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(OCc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl.
What is the InChIKey of (2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ORYQXTCKVBFCTF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18Cl2FNO4/c1-11-4-5-13(8-15(11)21)28-10-12-7-17(23)14(9-16(12)22)19(25)24-6-2-3-18(24)20(26)27/h4-5,7-9,18H,2-3,6,10H2,1H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 426.27 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130184720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).