tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H29NO5 — CID 171947078

IUPACtert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)ccc1C
InChIInChI=1S/C21H29NO5/c1-13-6-7-14(10-18(13)25-5)19(23)15-8-16-11-26-12-17(9-15)22(16)20(24)27-21(2,3)4/h6-7,10,15-17H,8-9,11-12H2,1-5H3
InChIKeyFCHOBDPFIVQKNL-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171947078) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171947078
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Nametert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)ccc1C
InChIInChI=1S/C21H29NO5/c1-13-6-7-14(10-18(13)25-5)19(23)15-8-16-11-26-12-17(9-15)22(16)20(24)27-21(2,3)4/h6-7,10,15-17H,8-9,11-12H2,1-5H3
InChIKeyFCHOBDPFIVQKNL-UHFFFAOYSA-N
XLogP3.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947077
tert-butyl 7-(2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944525
tert-butyl 7-(4-trimethylsilylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941333
tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949157
tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948857
tert-butyl 7-(furan-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938765
tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945458
tert-butyl 3-(4-cyano-3-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939735
tert-butyl 7-[4-(difluoromethoxy)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940419
tert-butyl 7-(3-phenylmethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939122
tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940865
tert-butyl 7-(1-methylpyrazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171947078) is tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)ccc1C.
What is the InChIKey of tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is FCHOBDPFIVQKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-13-6-7-14(10-18(13)25-5)19(23)15-8-16-11-26-12-17(9-15)22(16)20(24)27-21(2,3)4/h6-7,10,15-17H,8-9,11-12H2,1-5H3.
What are the key properties of tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171947078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).