1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid

C16H18FNO4 — CID 119258766

IUPAC1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1ccccc1OCC1CC1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C16H18FNO4/c17-16(15(20)21)7-8-18(10-16)14(19)12-3-1-2-4-13(12)22-9-11-5-6-11/h1-4,11H,5-10H2,(H,20,21)
InChIKeyVQUZYIKSYQNIFA-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.11
Rot. Bonds5

About 1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258766) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258766
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1ccccc1OCC1CC1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C16H18FNO4/c17-16(15(20)21)7-8-18(10-16)14(19)12-3-1-2-4-13(12)22-9-11-5-6-11/h1-4,11H,5-10H2,(H,20,21)
InChIKeyVQUZYIKSYQNIFA-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-1-[2-(methoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258547
[2-(cyclopropylmethoxy)phenyl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119623869
[2-(cyclopropylmethoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119646664
3-[(3R)-1-[2-(cyclopropylmethoxy)benzoyl]piperidin-3-yl]propanoic acid
CID 129415483
(3R)-3-methyl-1-[2-[[(2R)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125148522
3-methyl-1-[2-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256061
(3R)-3-methyl-1-[2-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125148523
1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 167793126
3-fluoro-1-(isoquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120529797
1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259319
2-bromo-1-[2-(cyclopropylmethoxy)phenyl]ethanone
CID 95927871
4-[(2-acetylphenoxy)methyl]piperidine-1-carboxylic acid
CID 68604731

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258766) is 1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(c1ccccc1OCC1CC1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is VQUZYIKSYQNIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c17-16(15(20)21)7-8-18(10-16)14(19)12-3-1-2-4-13(12)22-9-11-5-6-11/h1-4,11H,5-10H2,(H,20,21).
What are the key properties of 1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 307.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).