tert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate

C28H38FN3O4 — CID 71116106

IUPACtert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(CC(=O)OC(C)(C)C)cc3F)CC2)nc1
InChIInChI=1S/C28H38FN3O4/c1-28(2,3)36-26(33)12-19-5-6-22(25(29)11-19)17-35-18-23-13-24(23)21-7-9-32(10-8-21)27-30-14-20(15-31-27)16-34-4/h5-6,11,14-15,21,23-24H,7-10,12-13,16-18H2,1-4H3/t23-,24+/m0/s1
InChIKeySLDKVUQJGJSBFU-BJKOFHAPSA-N
MW499.63 g/mol
LogP4.72
Rot. Bonds10

About tert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate

tert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate (PubChem CID 71116106) has the molecular formula C28H38FN3O4 and a molecular weight of 499.63 g/mol. Its IUPAC name is tert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate
PubChem CID71116106
Molecular FormulaC28H38FN3O4
Molecular Weight499.63 g/mol
Exact Mass499.28
IUPAC Nametert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(CC(=O)OC(C)(C)C)cc3F)CC2)nc1
InChIInChI=1S/C28H38FN3O4/c1-28(2,3)36-26(33)12-19-5-6-22(25(29)11-19)17-35-18-23-13-24(23)21-7-9-32(10-8-21)27-30-14-20(15-31-27)16-34-4/h5-6,11,14-15,21,23-24H,7-10,12-13,16-18H2,1-4H3/t23-,24+/m0/s1
InChIKeySLDKVUQJGJSBFU-BJKOFHAPSA-N
XLogP4.72
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate (CID 71116106) is tert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate is COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(CC(=O)OC(C)(C)C)cc3F)CC2)nc1.
What is the InChIKey of tert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate?
The InChIKey is SLDKVUQJGJSBFU-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H38FN3O4/c1-28(2,3)36-26(33)12-19-5-6-22(25(29)11-19)17-35-18-23-13-24(23)21-7-9-32(10-8-21)27-30-14-20(15-31-27)16-34-4/h5-6,11,14-15,21,23-24H,7-10,12-13,16-18H2,1-4H3/t23-,24+/m0/s1.
What are the key properties of tert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate?
tert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate has a molecular weight of 499.63 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-fluoro-4-[[(1R,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]acetate is sourced from PubChem (CID 71116106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).