(2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid

C23H37FN2O7 — CID 137458015

IUPAC(2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@H]1CN(C(=O)C(C)(C)C)[C@H](C(=O)O)C1CCC(C)(C)C(=O)N1C[C@@H](F)[C@H](C)[C@H]1C(=O)O
InChIInChI=1S/C23H37FN2O7/c1-12-14(24)10-25(16(12)18(27)28)21(32)23(5,6)9-8-13-15(33-7)11-26(17(13)19(29)30)20(31)22(2,3)4/h12-17H,8-11H2,1-7H3,(H,27,28)(H,29,30)/t12-,13?,14+,15-,16-,17-/m0/s1
InChIKeyFWMSEACBQBRNKO-GKXZFMEUSA-N
MW472.55 g/mol
LogP2.04
Rot. Bonds7

About (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid

(2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 137458015) has the molecular formula C23H37FN2O7 and a molecular weight of 472.55 g/mol. Its IUPAC name is (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID137458015
Molecular FormulaC23H37FN2O7
Molecular Weight472.55 g/mol
Exact Mass472.26
IUPAC Name(2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@H]1CN(C(=O)C(C)(C)C)[C@H](C(=O)O)C1CCC(C)(C)C(=O)N1C[C@@H](F)[C@H](C)[C@H]1C(=O)O
InChIInChI=1S/C23H37FN2O7/c1-12-14(24)10-25(16(12)18(27)28)21(32)23(5,6)9-8-13-15(33-7)11-26(17(13)19(29)30)20(31)22(2,3)4/h12-17H,8-11H2,1-7H3,(H,27,28)(H,29,30)/t12-,13?,14+,15-,16-,17-/m0/s1
InChIKeyFWMSEACBQBRNKO-GKXZFMEUSA-N
XLogP2.04
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 137458015) is (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid is CO[C@H]1CN(C(=O)C(C)(C)C)[C@H](C(=O)O)C1CCC(C)(C)C(=O)N1C[C@@H](F)[C@H](C)[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is FWMSEACBQBRNKO-GKXZFMEUSA-N. The full InChI is InChI=1S/C23H37FN2O7/c1-12-14(24)10-25(16(12)18(27)28)21(32)23(5,6)9-8-13-15(33-7)11-26(17(13)19(29)30)20(31)22(2,3)4/h12-17H,8-11H2,1-7H3,(H,27,28)(H,29,30)/t12-,13?,14+,15-,16-,17-/m0/s1.
What are the key properties of (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid?
(2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 472.55 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-[4-[(2S,3R,4S)-2-carboxy-4-fluoro-3-methylpyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137458015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).