(3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C19H21FN2O4 — CID 70740847

IUPAC(3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccnc(CN2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)c1OC
InChIInChI=1S/C19H21FN2O4/c1-25-17-7-8-21-16(18(17)26-2)11-22-9-14(15(10-22)19(23)24)12-3-5-13(20)6-4-12/h3-8,14-15H,9-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyOGNVDWWDZXWFNM-LSDHHAIUSA-N
MW360.39 g/mol
LogP2.54
Rot. Bonds6

About (3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70740847) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is (3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70740847
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Name(3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccnc(CN2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)c1OC
InChIInChI=1S/C19H21FN2O4/c1-25-17-7-8-21-16(18(17)26-2)11-22-9-14(15(10-22)19(23)24)12-3-5-13(20)6-4-12/h3-8,14-15H,9-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyOGNVDWWDZXWFNM-LSDHHAIUSA-N
XLogP2.54
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70740847) is (3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is COc1ccnc(CN2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)c1OC.
What is the InChIKey of (3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OGNVDWWDZXWFNM-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H21FN2O4/c1-25-17-7-8-21-16(18(17)26-2)11-22-9-14(15(10-22)19(23)24)12-3-5-13(20)6-4-12/h3-8,14-15H,9-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70740847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).