benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate

C15H17NO3 — CID 91406208

IUPACbenzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESO=CC1C2CC(C2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO3/c17-9-14-13-6-12(7-13)8-16(14)15(18)19-10-11-4-2-1-3-5-11/h1-5,9,12-14H,6-8,10H2
InChIKeySXBXAJYWLGXVCP-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.23
Rot. Bonds3

About benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate

benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 91406208) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID91406208
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namebenzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
SMILESO=CC1C2CC(C2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO3/c17-9-14-13-6-12(7-13)8-16(14)15(18)19-10-11-4-2-1-3-5-11/h1-5,9,12-14H,6-8,10H2
InChIKeySXBXAJYWLGXVCP-UHFFFAOYSA-N
XLogP2.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid
CID 167742407
benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11460924
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 154622429
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
benzyl 2-formyl-3-(3-oxopropyl)pyrrolidine-1-carboxylate
CID 88581482
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
CID 90283225
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455

Frequently Asked Questions

What is the IUPAC name of benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate (CID 91406208) is benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate is O=CC1C2CC(C2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is SXBXAJYWLGXVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-9-14-13-6-12(7-13)8-16(14)15(18)19-10-11-4-2-1-3-5-11/h1-5,9,12-14H,6-8,10H2.
What are the key properties of benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate?
benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 91406208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).