1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C18H23FN2O5 — CID 122079701

IUPAC1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2OCC2CCCO2)C1
InChIInChI=1S/C18H23FN2O5/c1-18(16(22)23)6-7-21(11-18)17(24)20-14-9-12(19)4-5-15(14)26-10-13-3-2-8-25-13/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,20,24)(H,22,23)
InChIKeyCZUNXLMHMWOIGN-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.71
Rot. Bonds5

About 1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122079701) has the molecular formula C18H23FN2O5 and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122079701
Molecular FormulaC18H23FN2O5
Molecular Weight366.39 g/mol
Exact Mass366.16
IUPAC Name1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2OCC2CCCO2)C1
InChIInChI=1S/C18H23FN2O5/c1-18(16(22)23)6-7-21(11-18)17(24)20-14-9-12(19)4-5-15(14)26-10-13-3-2-8-25-13/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,20,24)(H,22,23)
InChIKeyCZUNXLMHMWOIGN-UHFFFAOYSA-N
XLogP2.71
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077719
N-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolidine-1-carboxamide
CID 95616338
1-[[5-fluoro-2-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079006
1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075342
(3R)-3-methyl-1-[2-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125148523
3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256061
(3R)-3-methyl-1-[2-[[(2R)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125148522
1-[4-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]piperidin-1-yl]ethanone
CID 97332544
(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125134053
1-cyclopropyl-3-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 95334266
1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 79767001
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122079701) is 1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2OCC2CCCO2)C1.
What is the InChIKey of 1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CZUNXLMHMWOIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O5/c1-18(16(22)23)6-7-21(11-18)17(24)20-14-9-12(19)4-5-15(14)26-10-13-3-2-8-25-13/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 366.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122079701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).