tert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate

C24H37N5O5 — CID 164531115

IUPACtert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ncnc3c2OC[C@@H](C2CC2)N3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H37N5O5/c1-23(2,3)33-21(30)27(7)16-10-11-28(12-16)19-18-20(26-14-25-19)29(22(31)34-24(4,5)6)17(13-32-18)15-8-9-15/h14-17H,8-13H2,1-7H3/t16-,17+/m1/s1
InChIKeyWIHMYHRHOYHCAZ-SJORKVTESA-N
MW475.59 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate

tert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate (PubChem CID 164531115) has the molecular formula C24H37N5O5 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
PubChem CID164531115
Molecular FormulaC24H37N5O5
Molecular Weight475.59 g/mol
Exact Mass475.28
IUPAC Nametert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ncnc3c2OC[C@@H](C2CC2)N3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H37N5O5/c1-23(2,3)33-21(30)27(7)16-10-11-28(12-16)19-18-20(26-14-25-19)29(22(31)34-24(4,5)6)17(13-32-18)15-8-9-15/h14-17H,8-13H2,1-7H3/t16-,17+/m1/s1
InChIKeyWIHMYHRHOYHCAZ-SJORKVTESA-N
XLogP3.83
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?
The IUPAC name of tert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate (CID 164531115) is tert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate.
What is the SMILES notation for tert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?
The canonical SMILES for tert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ncnc3c2OC[C@@H](C2CC2)N3C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?
The InChIKey is WIHMYHRHOYHCAZ-SJORKVTESA-N. The full InChI is InChI=1S/C24H37N5O5/c1-23(2,3)33-21(30)27(7)16-10-11-28(12-16)19-18-20(26-14-25-19)29(22(31)34-24(4,5)6)17(13-32-18)15-8-9-15/h14-17H,8-13H2,1-7H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?
tert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-7-cyclopropyl-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 164531115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).