methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C19H21NO4 — CID 130352578

IUPACmethyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC#CCN1C2CCC1[C@@H](C(=O)OC)[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C19H21NO4/c1-3-11-20-14-9-10-15(20)17(19(22)23-2)16(12-14)24-18(21)13-7-5-4-6-8-13/h1,4-8,14-17H,9-12H2,2H3/t14?,15?,16-,17+/m0/s1
InChIKeyVERRVSSMZNKDHG-SJJHQCBESA-N
MW327.38 g/mol
LogP1.87
Rot. Bonds4

About methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 130352578) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID130352578
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC#CCN1C2CCC1[C@@H](C(=O)OC)[C@@H](OC(=O)c1ccccc1)C2
InChIInChI=1S/C19H21NO4/c1-3-11-20-14-9-10-15(20)17(19(22)23-2)16(12-14)24-18(21)13-7-5-4-6-8-13/h1,4-8,14-17H,9-12H2,2H3/t14?,15?,16-,17+/m0/s1
InChIKeyVERRVSSMZNKDHG-SJJHQCBESA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

dipotassium;3-bromoprop-1-yne;hydride;methyl 3-benzoyloxybicyclo[3.2.1]octane-2-carboxylate;methyl 3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate;oxido formate
CID 158911605
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644005
methyl (3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 5315982
CID 87317016
CID 87317016
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69019997
ethanol;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69027756
methyl 3-benzoyloxy-8-(deuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 54559878
(2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;methyl (2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 159379314
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 171381176
methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid
CID 67574114
2-amino-2-methylpropan-1-ol;methyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 174952043
methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 130356638

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 130352578) is methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate is C#CCN1C2CCC1[C@@H](C(=O)OC)[C@@H](OC(=O)c1ccccc1)C2.
What is the InChIKey of methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is VERRVSSMZNKDHG-SJJHQCBESA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-11-20-14-9-10-15(20)17(19(22)23-2)16(12-14)24-18(21)13-7-5-4-6-8-13/h1,4-8,14-17H,9-12H2,2H3/t14?,15?,16-,17+/m0/s1.
What are the key properties of methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 130352578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).