1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid

C18H18FN3O3 — CID 122008446

IUPAC1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NC(c2cccc(F)c2)c2ccccn2)C1
InChIInChI=1S/C18H18FN3O3/c19-14-5-3-4-12(10-14)16(15-6-1-2-8-20-15)21-18(25)22-9-7-13(11-22)17(23)24/h1-6,8,10,13,16H,7,9,11H2,(H,21,25)(H,23,24)
InChIKeyIASDJIVBUFCXJE-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.43
Rot. Bonds4

About 1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122008446) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122008446
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NC(c2cccc(F)c2)c2ccccn2)C1
InChIInChI=1S/C18H18FN3O3/c19-14-5-3-4-12(10-14)16(15-6-1-2-8-20-15)21-18(25)22-9-7-13(11-22)17(23)24/h1-6,8,10,13,16H,7,9,11H2,(H,21,25)(H,23,24)
InChIKeyIASDJIVBUFCXJE-UHFFFAOYSA-N
XLogP2.43
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122008448
N-[(3-fluorophenyl)-pyridin-2-ylmethyl]-2-hydroxycyclopentane-1-carboxamide
CID 110016699
N-[phenyl(pyridin-2-yl)methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 126475743
3-(hydroxymethyl)-N-[phenyl(pyridin-2-yl)methyl]piperidine-1-carboxamide
CID 110894997
1-[[(2,5-dichlorophenyl)-phenylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009769
1-[[cyclopentyl-(3-fluorophenyl)methyl]carbamoyl]piperidine-4-carboxylic acid
CID 122006228
1-benzoyl-N-[phenyl(pyridin-2-yl)methyl]piperidine-4-carboxamide
CID 126471673
1-N-benzyl-4-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidine-1,4-dicarboxamide
CID 126475651
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 95134781
1-[(3R)-3-(3-fluorophenyl)-3-hydroxypropanoyl]piperidine-4-carboxylic acid
CID 124703729
1-[2-(3-fluorophenyl)ethyl]-3-[(R)-phenyl(pyridin-2-yl)methyl]urea
CID 36962476
(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122008446) is 1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NC(c2cccc(F)c2)c2ccccn2)C1.
What is the InChIKey of 1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IASDJIVBUFCXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c19-14-5-3-4-12(10-14)16(15-6-1-2-8-20-15)21-18(25)22-9-7-13(11-22)17(23)24/h1-6,8,10,13,16H,7,9,11H2,(H,21,25)(H,23,24).
What are the key properties of 1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122008446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).