tert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

C22H27N5O6 — CID 155255943

IUPACtert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc(C2(N(C)C(=O)c3noc4c3CN(C(=O)OC(C)(C)C)CC4)CC2)nc1
InChIInChI=1S/C22H27N5O6/c1-21(2,3)32-20(30)27-9-6-15-14(12-27)16(25-33-15)17(28)26(4)22(7-8-22)19-23-10-13(11-24-19)18(29)31-5/h10-11H,6-9,12H2,1-5H3
InChIKeyBNBSNZBDLGCYRH-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.31
Rot. Bonds4

About tert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 155255943) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is tert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
PubChem CID155255943
Molecular FormulaC22H27N5O6
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Nametert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc(C2(N(C)C(=O)c3noc4c3CN(C(=O)OC(C)(C)C)CC4)CC2)nc1
InChIInChI=1S/C22H27N5O6/c1-21(2,3)32-20(30)27-9-6-15-14(12-27)16(25-33-15)17(28)26(4)22(7-8-22)19-23-10-13(11-24-19)18(29)31-5/h10-11H,6-9,12H2,1-5H3
InChIKeyBNBSNZBDLGCYRH-UHFFFAOYSA-N
XLogP2.31
TPSA127.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (CID 155255943) is tert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is COC(=O)c1cnc(C2(N(C)C(=O)c3noc4c3CN(C(=O)OC(C)(C)C)CC4)CC2)nc1.
What is the InChIKey of tert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is BNBSNZBDLGCYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6/c1-21(2,3)32-20(30)27-9-6-15-14(12-27)16(25-33-15)17(28)26(4)22(7-8-22)19-23-10-13(11-24-19)18(29)31-5/h10-11H,6-9,12H2,1-5H3.
What are the key properties of tert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(5-methoxycarbonylpyrimidin-2-yl)cyclopropyl]-methylcarbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 155255943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).