1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid

C16H18FN3O4 — CID 119259644

IUPAC1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(Nc1cccc(C(=O)N2CCC(F)(C(=O)O)C2)c1)NC1CC1
InChIInChI=1S/C16H18FN3O4/c17-16(14(22)23)6-7-20(9-16)13(21)10-2-1-3-12(8-10)19-15(24)18-11-4-5-11/h1-3,8,11H,4-7,9H2,(H,22,23)(H2,18,19,24)
InChIKeyCYXIMTTZRJKCJS-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.61
Rot. Bonds4

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

1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259644) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is 1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259644
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(Nc1cccc(C(=O)N2CCC(F)(C(=O)O)C2)c1)NC1CC1
InChIInChI=1S/C16H18FN3O4/c17-16(14(22)23)6-7-20(9-16)13(21)10-2-1-3-12(8-10)19-15(24)18-11-4-5-11/h1-3,8,11H,4-7,9H2,(H,22,23)(H2,18,19,24)
InChIKeyCYXIMTTZRJKCJS-UHFFFAOYSA-N
XLogP1.61
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(cyclopropylsulfamoyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259135
1-cyclopentyl-3-[3-(morpholine-4-carbonyl)phenyl]urea
CID 51082716
1-[3-(3-benzylazetidine-1-carbonyl)phenyl]-3-cyclopropylurea
CID 136521438
1-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-3-cyclopropylurea;hydrochloride
CID 120657031
1-cyclopropyl-3-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]urea;hydrochloride
CID 119639329
1-[3-(cyclopropylmethylsulfamoyl)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259392
1-(3-acetylphenyl)-3-cyclopropylurea
CID 47032116
1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259545
1-[3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]phenyl]-3-cyclopropylurea
CID 55884104
3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119257992
1-cyclopropyl-3-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]urea
CID 55883600
N-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 120804177

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119259644) is 1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(Nc1cccc(C(=O)N2CCC(F)(C(=O)O)C2)c1)NC1CC1.
What is the InChIKey of 1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is CYXIMTTZRJKCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4/c17-16(14(22)23)6-7-20(9-16)13(21)10-2-1-3-12(8-10)19-15(24)18-11-4-5-11/h1-3,8,11H,4-7,9H2,(H,22,23)(H2,18,19,24).
What are the key properties of 1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 335.34 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylcarbamoylamino)benzoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).