(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid

C12H12ClFN4O3 — CID 155144299

IUPAC(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](F)[C@H](Oc2nc(Cl)nc3[nH]ccc23)C1
InChIInChI=1S/C12H12ClFN4O3/c13-11-16-9-6(1-3-15-9)10(17-11)21-8-5-18(12(19)20)4-2-7(8)14/h1,3,7-8H,2,4-5H2,(H,19,20)(H,15,16,17)/t7-,8+/m0/s1
InChIKeyMIQNOXIVUWGOLB-JGVFFNPUSA-N
MW314.70 g/mol
LogP2.08
Rot. Bonds2

About (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid

(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid (PubChem CID 155144299) has the molecular formula C12H12ClFN4O3 and a molecular weight of 314.70 g/mol. Its IUPAC name is (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid
PubChem CID155144299
Molecular FormulaC12H12ClFN4O3
Molecular Weight314.70 g/mol
Exact Mass314.06
IUPAC Name(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](F)[C@H](Oc2nc(Cl)nc3[nH]ccc23)C1
InChIInChI=1S/C12H12ClFN4O3/c13-11-16-9-6(1-3-15-9)10(17-11)21-8-5-18(12(19)20)4-2-7(8)14/h1,3,7-8H,2,4-5H2,(H,19,20)(H,15,16,17)/t7-,8+/m0/s1
InChIKeyMIQNOXIVUWGOLB-JGVFFNPUSA-N
XLogP2.08
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.70
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid with MolForge

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Related Compounds

4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
CID 156020530
3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile
CID 134537031
3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile
CID 134537173
US10150728, Example I-453
CID 122497699
US10150728, Example I-471
CID 122497824
4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidine
CID 22484549
4-((trans)-4-((5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)cyclohexyl)morpholine
CID 72945948
N-[(3Z)-4-chloro-5-methylhexa-1,3-dien-3-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine;3,3-difluoro-4-methyl-1-(oxetan-3-yl)piperidine
CID 142499106
2-chloro-4-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine
CID 142615170
tert-butyl (3S,4R)-3-[(2-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate
CID 142755102
tert-butyl (3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate
CID 142755109
tert-butyl (3R,4S)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate
CID 142755113

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid (CID 155144299) is (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid is O=C(O)N1CC[C@H](F)[C@H](Oc2nc(Cl)nc3[nH]ccc23)C1.
What is the InChIKey of (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is MIQNOXIVUWGOLB-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H12ClFN4O3/c13-11-16-9-6(1-3-15-9)10(17-11)21-8-5-18(12(19)20)4-2-7(8)14/h1,3,7-8H,2,4-5H2,(H,19,20)(H,15,16,17)/t7-,8+/m0/s1.
What are the key properties of (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid?
(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 314.70 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 155144299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).