ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate

C15H27NO3 — CID 135037206

IUPACethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)[C@]12CCC[C@H](CN(CC)C1)C2COC
InChIInChI=1S/C15H27NO3/c1-4-16-9-12-7-6-8-15(11-16,13(12)10-18-3)14(17)19-5-2/h12-13H,4-11H2,1-3H3/t12-,13?,15-/m1/s1
InChIKeyQGSIKKMEEUIOKU-ILWWEHDPSA-N
MW269.38 g/mol
LogP1.93
Rot. Bonds5

About ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate

ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 135037206) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID135037206
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)[C@]12CCC[C@H](CN(CC)C1)C2COC
InChIInChI=1S/C15H27NO3/c1-4-16-9-12-7-6-8-15(11-16,13(12)10-18-3)14(17)19-5-2/h12-13H,4-11H2,1-3H3/t12-,13?,15-/m1/s1
InChIKeyQGSIKKMEEUIOKU-ILWWEHDPSA-N
XLogP1.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1R,5R)-3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 11075530
ethyl 3-ethyl-9-oxo-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 85389782
ethyl (3aS,8aR)-5-(cyclopropylmethyl)-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378709
ethyl 2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]-1-aminocyclopentane-1-carboxylate
CID 115561544
ethyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 155893446
ethyl (3aR,8aR)-2-acetyl-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378764
ethyl (3aS,8aS)-2-(2-methoxyethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124797715
ethyl (1R,5S,9R)-3-ethyl-9-prop-2-enoxy-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 102072492
ethyl (3aS,8aS)-2-[2-(dimethylamino)ethyl]-5-ethylsulfonyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 124805747
ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
CID 11746379
ethyl 1-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 60787165
ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate
CID 100982051

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 135037206) is ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate is CCOC(=O)[C@]12CCC[C@H](CN(CC)C1)C2COC.
What is the InChIKey of ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is QGSIKKMEEUIOKU-ILWWEHDPSA-N. The full InChI is InChI=1S/C15H27NO3/c1-4-16-9-12-7-6-8-15(11-16,13(12)10-18-3)14(17)19-5-2/h12-13H,4-11H2,1-3H3/t12-,13?,15-/m1/s1.
What are the key properties of ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5S)-3-ethyl-9-(methoxymethyl)-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 135037206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).