(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid

C16H18FNO4 — CID 10566652

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(F)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C16H18FNO4/c1-8-5-10(3-4-13(8)17)9(2)12-7-18-15(16(21)22)11(12)6-14(19)20/h3-5,11-12,15,18H,2,6-7H2,1H3,(H,19,20)(H,21,22)/t11-,12+,15-/m0/s1
InChIKeyRULXFCVPTISJKD-ZOWXZIJZSA-N
MW307.32 g/mol
LogP1.91
Rot. Bonds5

About (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10566652) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10566652
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(F)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C16H18FNO4/c1-8-5-10(3-4-13(8)17)9(2)12-7-18-15(16(21)22)11(12)6-14(19)20/h3-5,11-12,15,18H,2,6-7H2,1H3,(H,19,20)(H,21,22)/t11-,12+,15-/m0/s1
InChIKeyRULXFCVPTISJKD-ZOWXZIJZSA-N
XLogP1.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid (CID 10566652) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1ccc(F)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RULXFCVPTISJKD-ZOWXZIJZSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-8-5-10(3-4-13(8)17)9(2)12-7-18-15(16(21)22)11(12)6-14(19)20/h3-5,11-12,15,18H,2,6-7H2,1H3,(H,19,20)(H,21,22)/t11-,12+,15-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 307.32 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-fluoro-3-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10566652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).