methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate

C17H22N2O4 — CID 155498685

IUPACmethyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)cc1
InChIInChI=1S/C17H22N2O4/c1-18-7-12-8-19(9-15(18)11-23-10-12)16(20)13-3-5-14(6-4-13)17(21)22-2/h3-6,12,15H,7-11H2,1-2H3/t12-,15+/m1/s1
InChIKeyMRVLRFQVCYEGNZ-DOMZBBRYSA-N
MW318.37 g/mol
LogP0.88
Rot. Bonds2

About methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate

methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate (PubChem CID 155498685) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
PubChem CID155498685
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)cc1
InChIInChI=1S/C17H22N2O4/c1-18-7-12-8-19(9-15(18)11-23-10-12)16(20)13-3-5-14(6-4-13)17(21)22-2/h3-6,12,15H,7-11H2,1-2H3/t12-,15+/m1/s1
InChIKeyMRVLRFQVCYEGNZ-DOMZBBRYSA-N
XLogP0.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate with MolForge

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Related Compounds

(3-fluoro-4-methoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135107168
(3,4-dimethoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916847
(3-chloro-4-hydroxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135110010
[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-quinoxalin-6-ylmethanone
CID 155505420
(3,5-difluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135094345
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone
CID 154916152
[3-(4-hydroxyphenyl)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135099395
[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(5-methylpyrazin-2-yl)methanone
CID 155911027
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(3-propan-2-yloxyphenyl)methanone
CID 154916341
(2-ethylphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 166624500
(1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 155909223
methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate
CID 91755368

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate?
The IUPAC name of methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate (CID 155498685) is methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)N(C)C3)cc1.
What is the InChIKey of methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate?
The InChIKey is MRVLRFQVCYEGNZ-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-18-7-12-8-19(9-15(18)11-23-10-12)16(20)13-3-5-14(6-4-13)17(21)22-2/h3-6,12,15H,7-11H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate?
methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate has a molecular weight of 318.37 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate is sourced from PubChem (CID 155498685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).