(2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid

C14H16FN3O4 — CID 175579094

IUPAC(2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid
SMILESC[C@H]1C(Oc2cnc(C(=O)NC3CC3)c(F)c2)CN1C(=O)O
InChIInChI=1S/C14H16FN3O4/c1-7-11(6-18(7)14(20)21)22-9-4-10(15)12(16-5-9)13(19)17-8-2-3-8/h4-5,7-8,11H,2-3,6H2,1H3,(H,17,19)(H,20,21)/t7-,11?/m0/s1
InChIKeyLVQTUSQXONAYNP-RGENBBCFSA-N
MW309.30 g/mol
LogP1.24
Rot. Bonds4

About (2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid

(2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid (PubChem CID 175579094) has the molecular formula C14H16FN3O4 and a molecular weight of 309.30 g/mol. Its IUPAC name is (2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid
PubChem CID175579094
Molecular FormulaC14H16FN3O4
Molecular Weight309.30 g/mol
Exact Mass309.11
IUPAC Name(2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid
SMILESC[C@H]1C(Oc2cnc(C(=O)NC3CC3)c(F)c2)CN1C(=O)O
InChIInChI=1S/C14H16FN3O4/c1-7-11(6-18(7)14(20)21)22-9-4-10(15)12(16-5-9)13(19)17-8-2-3-8/h4-5,7-8,11H,2-3,6H2,1H3,(H,17,19)(H,20,21)/t7-,11?/m0/s1
InChIKeyLVQTUSQXONAYNP-RGENBBCFSA-N
XLogP1.24
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 170316001
5-bromo-N-cyclopropyl-3-fluoropyridine-2-carboxamide
CID 146026980
N-(1,1-dioxothian-4-yl)-3,5-difluoropyridine-2-carboxamide
CID 91764713
3-fluoro-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyridine-2-carboxylic acid
CID 170311145
5-(cyclopropylmethoxy)-3-fluoro-N-(1-methyl-2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
CID 146144778
N-cyclopropyl-3-fluoro-5-[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176964762
N-cyclopentyl-3-fluoropyridine-2-carboxamide
CID 83407062
N-cyclopropyl-4-fluoro-5-propan-2-ylpyridine-2-carboxamide
CID 166088364
N-(7-azabicyclo[2.2.1]heptan-2-yl)-5-chloro-3-fluoropyridine-2-carboxamide
CID 22243232
N-(1,1-dioxothiolan-3-yl)-5-fluoro-3-methylpyridine-2-carboxamide
CID 146074745
cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677527
cis-(1R,3S)-3-[(4-fluoro-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318365

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid?
The IUPAC name of (2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid (CID 175579094) is (2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid.
What is the SMILES notation for (2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid?
The canonical SMILES for (2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid is C[C@H]1C(Oc2cnc(C(=O)NC3CC3)c(F)c2)CN1C(=O)O.
What is the InChIKey of (2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid?
The InChIKey is LVQTUSQXONAYNP-RGENBBCFSA-N. The full InChI is InChI=1S/C14H16FN3O4/c1-7-11(6-18(7)14(20)21)22-9-4-10(15)12(16-5-9)13(19)17-8-2-3-8/h4-5,7-8,11H,2-3,6H2,1H3,(H,17,19)(H,20,21)/t7-,11?/m0/s1.
What are the key properties of (2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid?
(2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[6-(cyclopropylcarbamoyl)-5-fluoro-3-pyridinyl]oxy]-2-methylazetidine-1-carboxylic acid is sourced from PubChem (CID 175579094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).