tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate

C22H30N2O4 — CID 11383608

IUPACtert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H]2CC[C@H]3CON(Cc4ccccc4)[C@H]3C(=O)N21
InChIInChI=1S/C22H30N2O4/c1-22(2,3)28-21(26)18-12-11-17-10-9-16-14-27-23(19(16)20(25)24(17)18)13-15-7-5-4-6-8-15/h4-8,16-19H,9-14H2,1-3H3/t16-,17+,18-,19+/m0/s1
InChIKeyQCOKZBWEVTWVOZ-ZSYWTGECSA-N
MW386.49 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate

tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate (PubChem CID 11383608) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate
PubChem CID11383608
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nametert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H]2CC[C@H]3CON(Cc4ccccc4)[C@H]3C(=O)N21
InChIInChI=1S/C22H30N2O4/c1-22(2,3)28-21(26)18-12-11-17-10-9-16-14-27-23(19(16)20(25)24(17)18)13-15-7-5-4-6-8-15/h4-8,16-19H,9-14H2,1-3H3/t16-,17+,18-,19+/m0/s1
InChIKeyQCOKZBWEVTWVOZ-ZSYWTGECSA-N
XLogP2.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,6R,8aR)-6-amino-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate
CID 10904059
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl (3S,6R,8aR)-5-oxo-6-(thiophen-2-ylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 57081481
tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate
CID 134970466
tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 59739754
benzyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-1,2,3,6,7,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 46930816
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate
CID 15649498
tert-butyl (2S,5R)-1-benzyl-5-(6-methyl-2-oxooxan-3-yl)pyrrolidine-2-carboxylate
CID 10619358
tert-butyl (2S)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 123179489
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate?
The IUPAC name of tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate (CID 11383608) is tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate.
What is the SMILES notation for tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate?
The canonical SMILES for tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@H]2CC[C@H]3CON(Cc4ccccc4)[C@H]3C(=O)N21.
What is the InChIKey of tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate?
The InChIKey is QCOKZBWEVTWVOZ-ZSYWTGECSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-22(2,3)28-21(26)18-12-11-17-10-9-16-14-27-23(19(16)20(25)24(17)18)13-15-7-5-4-6-8-15/h4-8,16-19H,9-14H2,1-3H3/t16-,17+,18-,19+/m0/s1.
What are the key properties of tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate?
tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate is sourced from PubChem (CID 11383608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).