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

C16H20ClFN4O3 — CID 142755124

IUPACtert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](F)[C@H](Oc2nc(Cl)nc3[nH]ccc23)C1
InChIInChI=1S/C16H20ClFN4O3/c1-16(2,3)25-15(23)22-7-5-10(18)11(8-22)24-13-9-4-6-19-12(9)20-14(17)21-13/h4,6,10-11H,5,7-8H2,1-3H3,(H,19,20,21)/t10-,11+/m0/s1
InChIKeyHULFCOPCQMHHDX-WDEREUQCSA-N
MW370.81 g/mol
LogP3.34
Rot. Bonds2

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

tert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate (PubChem CID 142755124) has the molecular formula C16H20ClFN4O3 and a molecular weight of 370.81 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate
PubChem CID142755124
Molecular FormulaC16H20ClFN4O3
Molecular Weight370.81 g/mol
Exact Mass370.12
IUPAC Nametert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](F)[C@H](Oc2nc(Cl)nc3[nH]ccc23)C1
InChIInChI=1S/C16H20ClFN4O3/c1-16(2,3)25-15(23)22-7-5-10(18)11(8-22)24-13-9-4-6-19-12(9)20-14(17)21-13/h4,6,10-11H,5,7-8H2,1-3H3,(H,19,20,21)/t10-,11+/m0/s1
InChIKeyHULFCOPCQMHHDX-WDEREUQCSA-N
XLogP3.34
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Plodicitinib
CID 142755106
US11339167, Example 1
CID 142755108
4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
CID 156020530
US11339167, Example 28
CID 142615195
US11339167, Example 24
CID 142755125
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-362
CID 122497241
US10150728, Example I-453
CID 122497699
US10150728, Example I-359
CID 122497711
US10150728, Example I-451
CID 122497813
US10150728, Example I-471
CID 122497824

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate (CID 142755124) is tert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](F)[C@H](Oc2nc(Cl)nc3[nH]ccc23)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate?
The InChIKey is HULFCOPCQMHHDX-WDEREUQCSA-N. The full InChI is InChI=1S/C16H20ClFN4O3/c1-16(2,3)25-15(23)22-7-5-10(18)11(8-22)24-13-9-4-6-19-12(9)20-14(17)21-13/h4,6,10-11H,5,7-8H2,1-3H3,(H,19,20,21)/t10-,11+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate has a molecular weight of 370.81 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 142755124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).