methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate

C15H17NO4 — CID 139045002

IUPACmethyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2C[C@@H](C(=O)O2)N1Cc1ccccc1
InChIInChI=1S/C15H17NO4/c1-19-14(17)12-7-11-8-13(15(18)20-11)16(12)9-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12-,13+/m1/s1
InChIKeyZLEOCLDSCQXQAM-UPJWGTAASA-N
MW275.30 g/mol
LogP1.12
Rot. Bonds3

About methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate

methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 139045002) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID139045002
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2C[C@@H](C(=O)O2)N1Cc1ccccc1
InChIInChI=1S/C15H17NO4/c1-19-14(17)12-7-11-8-13(15(18)20-11)16(12)9-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12-,13+/m1/s1
InChIKeyZLEOCLDSCQXQAM-UPJWGTAASA-N
XLogP1.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate
CID 71445283
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate
CID 57408622
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
CID 11148704
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate (CID 139045002) is methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)[C@H]1C[C@@H]2C[C@@H](C(=O)O2)N1Cc1ccccc1.
What is the InChIKey of methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is ZLEOCLDSCQXQAM-UPJWGTAASA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-14(17)12-7-11-8-13(15(18)20-11)16(12)9-10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12-,13+/m1/s1.
What are the key properties of methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 139045002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).