ethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate

C24H30FN3O5 — CID 172862677

IUPACethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(OCC23CCCN2C[C@H](F)C3)nc1OCc1ccc(OC)cc1
InChIInChI=1S/C24H30FN3O5/c1-4-31-22(29)20-16(2)26-23(33-15-24-10-5-11-28(24)13-18(25)12-24)27-21(20)32-14-17-6-8-19(30-3)9-7-17/h6-9,18H,4-5,10-15H2,1-3H3/t18-,24?/m1/s1
InChIKeyZOIXCFZZXGHETB-QFADGXAASA-N
MW459.52 g/mol
LogP3.50
Rot. Bonds9

About ethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate

ethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate (PubChem CID 172862677) has the molecular formula C24H30FN3O5 and a molecular weight of 459.52 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate
PubChem CID172862677
Molecular FormulaC24H30FN3O5
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Nameethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(OCC23CCCN2C[C@H](F)C3)nc1OCc1ccc(OC)cc1
InChIInChI=1S/C24H30FN3O5/c1-4-31-22(29)20-16(2)26-23(33-15-24-10-5-11-28(24)13-18(25)12-24)27-21(20)32-14-17-6-8-19(30-3)9-7-17/h6-9,18H,4-5,10-15H2,1-3H3/t18-,24?/m1/s1
InChIKeyZOIXCFZZXGHETB-QFADGXAASA-N
XLogP3.50
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate (CID 172862677) is ethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(OCC23CCCN2C[C@H](F)C3)nc1OCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate?
The InChIKey is ZOIXCFZZXGHETB-QFADGXAASA-N. The full InChI is InChI=1S/C24H30FN3O5/c1-4-31-22(29)20-16(2)26-23(33-15-24-10-5-11-28(24)13-18(25)12-24)27-21(20)32-14-17-6-8-19(30-3)9-7-17/h6-9,18H,4-5,10-15H2,1-3H3/t18-,24?/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate?
ethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate has a molecular weight of 459.52 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 172862677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).