tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate

C22H31N3O5 — CID 176826814

IUPACtert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OCCN(C3CN(C(=O)OCc4ccccc4)C3)[C@H]2C1
InChIInChI=1S/C22H31N3O5/c1-22(2,3)30-21(27)24-13-18-19(14-24)28-10-9-25(18)17-11-23(12-17)20(26)29-15-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3/t18-,19?/m0/s1
InChIKeyVNHXJXOWCVBNTJ-OYKVQYDMSA-N
MW417.51 g/mol
LogP2.33
Rot. Bonds3

About tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate

tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate (PubChem CID 176826814) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
PubChem CID176826814
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nametert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OCCN(C3CN(C(=O)OCc4ccccc4)C3)[C@H]2C1
InChIInChI=1S/C22H31N3O5/c1-22(2,3)30-21(27)24-13-18-19(14-24)28-10-9-25(18)17-11-23(12-17)20(26)29-15-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3/t18-,19?/m0/s1
InChIKeyVNHXJXOWCVBNTJ-OYKVQYDMSA-N
XLogP2.33
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate with MolForge

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Related Compounds

benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 163270264
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
3-O-benzyl 7-O-tert-butyl (1R,5S)-6-oxa-3,7-diazabicyclo[3.2.1]octane-3,7-dicarboxylate
CID 177492695
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
tert-butyl 2-(1-phenylmethoxycarbonylazetidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 151124795
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The IUPAC name of tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate (CID 176826814) is tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate.
What is the SMILES notation for tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate is CC(C)(C)OC(=O)N1CC2OCCN(C3CN(C(=O)OCc4ccccc4)C3)[C@H]2C1.
What is the InChIKey of tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
The InChIKey is VNHXJXOWCVBNTJ-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-22(2,3)30-21(27)24-13-18-19(14-24)28-10-9-25(18)17-11-23(12-17)20(26)29-15-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3/t18-,19?/m0/s1.
What are the key properties of tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate?
tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS)-4-(1-phenylmethoxycarbonylazetidin-3-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 176826814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).