tert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate

C26H39FN4O7 — CID 122447847

IUPACtert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC1COC(CN(C)C(=O)OC2(C)CC2)[C@H]1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C26H39FN4O7/c1-16-14-34-18(13-30(6)23(32)38-26(5)9-10-26)20(16)36-22-19(27)21(28-15-29-22)35-17-7-11-31(12-8-17)24(33)37-25(2,3)4/h15-18,20H,7-14H2,1-6H3/t16?,18?,20-/m0/s1
InChIKeyQMUUUDKLRLPIMO-NLPFYKDJSA-N
MW538.62 g/mol
LogP3.80
Rot. Bonds7

About tert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 122447847) has the molecular formula C26H39FN4O7 and a molecular weight of 538.62 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID122447847
Molecular FormulaC26H39FN4O7
Molecular Weight538.62 g/mol
Exact Mass538.28
IUPAC Nametert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC1COC(CN(C)C(=O)OC2(C)CC2)[C@H]1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1F
InChIInChI=1S/C26H39FN4O7/c1-16-14-34-18(13-30(6)23(32)38-26(5)9-10-26)20(16)36-22-19(27)21(28-15-29-22)35-17-7-11-31(12-8-17)24(33)37-25(2,3)4/h15-18,20H,7-14H2,1-6H3/t16?,18?,20-/m0/s1
InChIKeyQMUUUDKLRLPIMO-NLPFYKDJSA-N
XLogP3.80
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 122447847) is tert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is CC1COC(CN(C)C(=O)OC2(C)CC2)[C@H]1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1F.
What is the InChIKey of tert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is QMUUUDKLRLPIMO-NLPFYKDJSA-N. The full InChI is InChI=1S/C26H39FN4O7/c1-16-14-34-18(13-30(6)23(32)38-26(5)9-10-26)20(16)36-22-19(27)21(28-15-29-22)35-17-7-11-31(12-8-17)24(33)37-25(2,3)4/h15-18,20H,7-14H2,1-6H3/t16?,18?,20-/m0/s1.
What are the key properties of tert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 538.62 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-6-[(3S)-4-methyl-2-[[methyl-(1-methylcyclopropyl)oxycarbonylamino]methyl]oxolan-3-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 122447847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).