tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate

C18H30N2O4 — CID 95635211

IUPACtert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CCO[C@@H]3CCCC[C@@H]32)C1
InChIInChI=1S/C18H30N2O4/c1-18(2,3)24-17(22)19-9-8-13(12-19)16(21)20-10-11-23-15-7-5-4-6-14(15)20/h13-15H,4-12H2,1-3H3/t13-,14-,15+/m0/s1
InChIKeyAHKCQBIIEXLEJH-SOUVJXGZSA-N
MW338.45 g/mol
LogP2.41
Rot. Bonds1

About tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 95635211) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate
PubChem CID95635211
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Nametert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CCO[C@@H]3CCCC[C@@H]32)C1
InChIInChI=1S/C18H30N2O4/c1-18(2,3)24-17(22)19-9-8-13(12-19)16(21)20-10-11-23-15-7-5-4-6-14(15)20/h13-15H,4-12H2,1-3H3/t13-,14-,15+/m0/s1
InChIKeyAHKCQBIIEXLEJH-SOUVJXGZSA-N
XLogP2.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(2-propan-2-ylmorpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 75448497
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 129314371
tert-butyl 2-(oxiran-2-yl)piperidine-1-carboxylate
CID 102537761
tert-butyl (4aR,10aR)-7-methylidene-3,4a,5,6,8,9,10,10a-octahydro-2H-cycloocta[b][1,4]oxazine-4-carboxylate
CID 144754819
tert-butyl 3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 163346934
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 141197728
tert-butyl (4aR,7aS)-6-oxo-2,3,4a,5,7,7a-hexahydrocyclopenta[b][1,4]oxazine-4-carboxylate
CID 162341137
tert-butyl 3-(4-aminopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 50986434
tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate
CID 130003289
tert-butyl 2-(cyclohexylmethoxy)morpholine-4-carboxylate
CID 68561852

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate (CID 95635211) is tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CCO[C@@H]3CCCC[C@@H]32)C1.
What is the InChIKey of tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is AHKCQBIIEXLEJH-SOUVJXGZSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-18(2,3)24-17(22)19-9-8-13(12-19)16(21)20-10-11-23-15-7-5-4-6-14(15)20/h13-15H,4-12H2,1-3H3/t13-,14-,15+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95635211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).