[(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate

C22H32N2O3 — CID 124867914

IUPAC[(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
SMILESCCCCNC(=O)OC[C@]12CO[C@@H](c3cccnc3)[C@@H](C(C)=C[C@H]1C)[C@H]2C
InChIInChI=1S/C22H32N2O3/c1-5-6-10-24-21(25)27-14-22-13-26-20(18-8-7-9-23-12-18)19(17(22)4)15(2)11-16(22)3/h7-9,11-12,16-17,19-20H,5-6,10,13-14H2,1-4H3,(H,24,25)/t16-,17-,19+,20+,22-/m1/s1
InChIKeyVUUHTGJJJVCBFX-AMVAKQTESA-N
MW372.51 g/mol
LogP4.51
Rot. Bonds6

About [(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate

[(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate (PubChem CID 124867914) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate.

Molecular Properties

Compound Name[(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
PubChem CID124867914
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name[(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
SMILESCCCCNC(=O)OC[C@]12CO[C@@H](c3cccnc3)[C@@H](C(C)=C[C@H]1C)[C@H]2C
InChIInChI=1S/C22H32N2O3/c1-5-6-10-24-21(25)27-14-22-13-26-20(18-8-7-9-23-12-18)19(17(22)4)15(2)11-16(22)3/h7-9,11-12,16-17,19-20H,5-6,10,13-14H2,1-4H3,(H,24,25)/t16-,17-,19+,20+,22-/m1/s1
InChIKeyVUUHTGJJJVCBFX-AMVAKQTESA-N
XLogP4.51
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate with MolForge

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Related Compounds

[(1S,4S,5S,8S,9S)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate
CID 98094985
[(1R,4S,5R,8S,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 98134018
(4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl N-butylcarbamate
CID 3707716
[(1R,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 11872237
[(1R,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate
CID 18397701
[(1S,4R,5S,8S,9R)-6,8,9-trimethyl-4-[(E)-prop-1-enyl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-pentylcarbamate
CID 98134037
[(1R,4R,5R,8R,9S)-4-(4-acetyloxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 99642716
[(1R,9S)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propan-2-ylcarbamate
CID 18397702
[(1S,4S,5S,8S,9S)-4-(4-methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
CID 98462885
[(1R,9S)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl benzoate
CID 23734000
pyridin-3-ylmethyl N-butylcarbamate
CID 14002804
[(1R,4R,5R,8R,9R)-4-(bromomethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 98134144

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate?
The IUPAC name of [(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate (CID 124867914) is [(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate.
What is the SMILES notation for [(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate?
The canonical SMILES for [(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate is CCCCNC(=O)OC[C@]12CO[C@@H](c3cccnc3)[C@@H](C(C)=C[C@H]1C)[C@H]2C.
What is the InChIKey of [(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate?
The InChIKey is VUUHTGJJJVCBFX-AMVAKQTESA-N. The full InChI is InChI=1S/C22H32N2O3/c1-5-6-10-24-21(25)27-14-22-13-26-20(18-8-7-9-23-12-18)19(17(22)4)15(2)11-16(22)3/h7-9,11-12,16-17,19-20H,5-6,10,13-14H2,1-4H3,(H,24,25)/t16-,17-,19+,20+,22-/m1/s1.
What are the key properties of [(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate?
[(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate has a molecular weight of 372.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5R,8R,9R)-6,8,9-trimethyl-4-pyridin-3-yl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-butylcarbamate is sourced from PubChem (CID 124867914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).