(1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate

C14H17ClFN3O3 — CID 59566516

IUPAC(1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate
SMILESCC1(OC(=O)N2CC[C@H](Oc3cc(Cl)ncn3)[C@H](F)C2)CC1
InChIInChI=1S/C14H17ClFN3O3/c1-14(3-4-14)22-13(20)19-5-2-10(9(16)7-19)21-12-6-11(15)17-8-18-12/h6,8-10H,2-5,7H2,1H3/t9-,10+/m1/s1
InChIKeyWZDNCHUMYTVOML-ZJUUUORDSA-N
MW329.76 g/mol
LogP2.61
Rot. Bonds3

About (1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate

(1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate (PubChem CID 59566516) has the molecular formula C14H17ClFN3O3 and a molecular weight of 329.76 g/mol. Its IUPAC name is (1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate
PubChem CID59566516
Molecular FormulaC14H17ClFN3O3
Molecular Weight329.76 g/mol
Exact Mass329.09
IUPAC Name(1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate
SMILESCC1(OC(=O)N2CC[C@H](Oc3cc(Cl)ncn3)[C@H](F)C2)CC1
InChIInChI=1S/C14H17ClFN3O3/c1-14(3-4-14)22-13(20)19-5-2-10(9(16)7-19)21-12-6-11(15)17-8-18-12/h6,8-10H,2-5,7H2,1H3/t9-,10+/m1/s1
InChIKeyWZDNCHUMYTVOML-ZJUUUORDSA-N
XLogP2.61
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate (CID 59566516) is (1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate is CC1(OC(=O)N2CC[C@H](Oc3cc(Cl)ncn3)[C@H](F)C2)CC1.
What is the InChIKey of (1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate?
The InChIKey is WZDNCHUMYTVOML-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H17ClFN3O3/c1-14(3-4-14)22-13(20)19-5-2-10(9(16)7-19)21-12-6-11(15)17-8-18-12/h6,8-10H,2-5,7H2,1H3/t9-,10+/m1/s1.
What are the key properties of (1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate?
(1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate has a molecular weight of 329.76 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) (3R,4S)-4-(6-chloropyrimidin-4-yl)oxy-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 59566516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).