tert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate

C18H32N2O3 — CID 56800456

IUPACtert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCOC2CCCCC21
InChIInChI=1S/C18H32N2O3/c1-18(2,3)23-17(21)20-10-6-7-14(20)13-19-11-12-22-16-9-5-4-8-15(16)19/h14-16H,4-13H2,1-3H3
InChIKeyDDHMTADZXYTAQE-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 56800456) has the molecular formula C18H32N2O3 and a molecular weight of 324.46 g/mol. Its IUPAC name is tert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID56800456
Molecular FormulaC18H32N2O3
Molecular Weight324.46 g/mol
Exact Mass324.24
IUPAC Nametert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCOC2CCCCC21
InChIInChI=1S/C18H32N2O3/c1-18(2,3)23-17(21)20-10-6-7-14(20)13-19-11-12-22-16-9-5-4-8-15(16)19/h14-16H,4-13H2,1-3H3
InChIKeyDDHMTADZXYTAQE-UHFFFAOYSA-N
XLogP3.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]pyrrolidine-1-carboxylate
CID 100851471
tert-butyl (2R)-2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]pyrrolidine-1-carboxylate
CID 167960651
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-(oxiran-2-yl)piperidine-1-carboxylate
CID 102537761
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-(2-cyclopropyl-2-oxoethyl)piperidine-1-carboxylate
CID 79536550
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 72724635
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate (CID 56800456) is tert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN1CCOC2CCCCC21.
What is the InChIKey of tert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is DDHMTADZXYTAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-18(2,3)23-17(21)20-10-6-7-14(20)13-19-11-12-22-16-9-5-4-8-15(16)19/h14-16H,4-13H2,1-3H3.
What are the key properties of tert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 324.46 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 56800456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).