tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C22H31NO4 — CID 171968905

IUPACtert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCOCc3ccccc3)CC1COC2
InChIInChI=1S/C22H31NO4/c1-22(2,3)27-21(24)23-19-12-18(13-20(23)16-26-15-19)10-7-11-25-14-17-8-5-4-6-9-17/h4-6,8-9,12,19-20H,7,10-11,13-16H2,1-3H3
InChIKeyQEKGFTAWAXZTMG-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.32
Rot. Bonds6

About tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171968905) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171968905
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Nametert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCOCc3ccccc3)CC1COC2
InChIInChI=1S/C22H31NO4/c1-22(2,3)27-21(24)23-19-12-18(13-20(23)16-26-15-19)10-7-11-25-14-17-8-5-4-6-9-17/h4-6,8-9,12,19-20H,7,10-11,13-16H2,1-3H3
InChIKeyQEKGFTAWAXZTMG-UHFFFAOYSA-N
XLogP4.32
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970644
tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968527
tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973410
tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972658
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965575
tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970482
benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973414
benzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967447
benzyl 3-(3-phenoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968180
benzyl 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967413
tert-butyl 7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171975221
benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171968905) is tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CCCOCc3ccccc3)CC1COC2.
What is the InChIKey of tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is QEKGFTAWAXZTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-22(2,3)27-21(24)23-19-12-18(13-20(23)16-26-15-19)10-7-11-25-14-17-8-5-4-6-9-17/h4-6,8-9,12,19-20H,7,10-11,13-16H2,1-3H3.
What are the key properties of tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 373.49 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171968905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).