(1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde

C15H19NO2 — CID 170111325

IUPAC(1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde
SMILESCN1C(C=O)C(OCc2ccccc2)[C@H]2CC[C@H]21
InChIInChI=1S/C15H19NO2/c1-16-13-8-7-12(13)15(14(16)9-17)18-10-11-5-3-2-4-6-11/h2-6,9,12-15H,7-8,10H2,1H3/t12-,13+,14?,15?/m0/s1
InChIKeyMAACYPHTUDDFCF-ZUJMUWTESA-N
MW245.32 g/mol
LogP1.86
Rot. Bonds4

About (1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde

(1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde (PubChem CID 170111325) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde.

Molecular Properties

Compound Name(1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde
PubChem CID170111325
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde
SMILESCN1C(C=O)C(OCc2ccccc2)[C@H]2CC[C@H]21
InChIInChI=1S/C15H19NO2/c1-16-13-8-7-12(13)15(14(16)9-17)18-10-11-5-3-2-4-6-11/h2-6,9,12-15H,7-8,10H2,1H3/t12-,13+,14?,15?/m0/s1
InChIKeyMAACYPHTUDDFCF-ZUJMUWTESA-N
XLogP1.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.86
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

[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
methyl (1R,5S)-2-(2-oxo-2-phenylmethoxyethyl)-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carboxylate
CID 170111326
2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 174208737
(3S,5R)-3,4,5-tris(phenylmethoxy)piperidine-1-carbaldehyde
CID 175873716
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
(1S,2S,3S,5S,8S)-5-methyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 46188980
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 154622429
2-hepta-1,6-dien-4-yl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane
CID 139704858
(3S)-1-[bis(trimethylsilyl)methyl]-3-phenylmethoxyazetidin-2-one
CID 102062905
(2R,3R,4S)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 25208780

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde?
The IUPAC name of (1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde (CID 170111325) is (1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde.
What is the SMILES notation for (1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde?
The canonical SMILES for (1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde is CN1C(C=O)C(OCc2ccccc2)[C@H]2CC[C@H]21.
What is the InChIKey of (1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde?
The InChIKey is MAACYPHTUDDFCF-ZUJMUWTESA-N. The full InChI is InChI=1S/C15H19NO2/c1-16-13-8-7-12(13)15(14(16)9-17)18-10-11-5-3-2-4-6-11/h2-6,9,12-15H,7-8,10H2,1H3/t12-,13+,14?,15?/m0/s1.
What are the key properties of (1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde?
(1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde has a molecular weight of 245.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-methyl-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane-3-carbaldehyde is sourced from PubChem (CID 170111325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).