benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

C14H17NO3 — CID 124746111

IUPACbenzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESC[C@@]12CCN(C(=O)OCc3ccccc3)C[C@H]1O2
InChIInChI=1S/C14H17NO3/c1-14-7-8-15(9-12(14)18-14)13(16)17-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,14-/m1/s1
InChIKeyKAZPRJMVWGWTGZ-TZMCWYRMSA-N
MW247.29 g/mol
LogP2.19
Rot. Bonds2

About benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 124746111) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID124746111
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESC[C@@]12CCN(C(=O)OCc3ccccc3)C[C@H]1O2
InChIInChI=1S/C14H17NO3/c1-14-7-8-15(9-12(14)18-14)13(16)17-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,14-/m1/s1
InChIKeyKAZPRJMVWGWTGZ-TZMCWYRMSA-N
XLogP2.19
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R,4R)-3-fluoro-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 90183749
benzyl (3R,4S)-3-fluoro-4-methoxy-4-methylpiperidine-1-carboxylate
CID 90183765
benzyl (3R)-3-hydroxy-4,4-dimethoxypiperidine-1-carboxylate
CID 102421396
benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate
CID 58138456
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 6-fluoro-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90177792
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 124746111) is benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is C[C@@]12CCN(C(=O)OCc3ccccc3)C[C@H]1O2.
What is the InChIKey of benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is KAZPRJMVWGWTGZ-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H17NO3/c1-14-7-8-15(9-12(14)18-14)13(16)17-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-,14-/m1/s1.
What are the key properties of benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 124746111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).