(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C21H22FNO5 — CID 69272854

IUPAC(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIInChI=1S/C21H22FNO5/c1-3-23-10-14(12-4-7-17-18(9-12)28-11-27-17)19(21(24)25)20(23)13-5-6-16(26-2)15(22)8-13/h4-9,14,19-20H,3,10-11H2,1-2H3,(H,24,25)/t14-,19-,20+/m1/s1
InChIKeyGQEDBPSGVBEJQN-XMCHAPAWSA-N
MW387.41 g/mol
LogP3.42
Rot. Bonds5

About (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 69272854) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID69272854
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIInChI=1S/C21H22FNO5/c1-3-23-10-14(12-4-7-17-18(9-12)28-11-27-17)19(21(24)25)20(23)13-5-6-16(26-2)15(22)8-13/h4-9,14,19-20H,3,10-11H2,1-2H3,(H,24,25)/t14-,19-,20+/m1/s1
InChIKeyGQEDBPSGVBEJQN-XMCHAPAWSA-N
XLogP3.42
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[hexylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 54426497
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3-fluoro-4-methoxyphenyl)-1-[2-[2-methoxyethyl(pentylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 11960390
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butylsulfonyl(2-methylpropyl)amino]ethyl]-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 10303643
1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322850
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 11071347
4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322548
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-(3-ethoxy-2-oxopropyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70112426
(2S,3S)-2-(1,3-benzodioxol-5-yl)-1-(2-butoxyethyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70086189
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
4-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)-1-(2-oxohexyl)pyrrolidine-3-carboxylic acid
CID 152644940
(2R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-3,4,5-trifluoroanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54065895

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 69272854) is (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1.
What is the InChIKey of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GQEDBPSGVBEJQN-XMCHAPAWSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-3-23-10-14(12-4-7-17-18(9-12)28-11-27-17)19(21(24)25)20(23)13-5-6-16(26-2)15(22)8-13/h4-9,14,19-20H,3,10-11H2,1-2H3,(H,24,25)/t14-,19-,20+/m1/s1.
What are the key properties of (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69272854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).