2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid

C12H13FN2O5 — CID 106670745

IUPAC2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1NC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H13FN2O5/c13-6-1-2-8(7(3-6)11(18)19)14-12(20)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-5H2,(H,14,20)(H,18,19)
InChIKeyRTNUOXJOPTXQAW-UHFFFAOYSA-N
MW284.24 g/mol
LogP0.09
Rot. Bonds2

About 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid

2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid (PubChem CID 106670745) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid
PubChem CID106670745
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1NC(=O)N1CC(O)C(O)C1
InChIInChI=1S/C12H13FN2O5/c13-6-1-2-8(7(3-6)11(18)19)14-12(20)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-5H2,(H,14,20)(H,18,19)
InChIKeyRTNUOXJOPTXQAW-UHFFFAOYSA-N
XLogP0.09
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64599438
2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670631
5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 62967632
5-fluoro-2-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 61186602
2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid
CID 61186692
4-fluoro-2-[(3-hydroxypiperidine-1-carbonyl)amino]benzoic acid
CID 61439185
2-(azocane-1-carbonylamino)-4-fluorobenzoic acid
CID 61200169
2-[(3-ethylmorpholine-4-carbonyl)amino]-5-fluorobenzoic acid
CID 61201654
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 114799068
3-bromo-4-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670643
(3S,4S)-1-[(2,4-difluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073726
(3R,4S)-N-(2-fluorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79410579

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid (CID 106670745) is 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1NC(=O)N1CC(O)C(O)C1.
What is the InChIKey of 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid?
The InChIKey is RTNUOXJOPTXQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c13-6-1-2-8(7(3-6)11(18)19)14-12(20)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-5H2,(H,14,20)(H,18,19).
What are the key properties of 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid?
2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid has a molecular weight of 284.24 g/mol, XLogP of 0.09, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-5-fluorobenzoic acid is sourced from PubChem (CID 106670745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).