[(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate

C23H27N2O3+ — CID 10049844

IUPAC[(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)NCc3ccccc3-c3ccccc3)C[C@H]1C1OC12
InChIInChI=1S/C23H26N2O3/c1-25(2)19-12-17(13-20(25)22-21(19)28-22)27-23(26)24-14-16-10-6-7-11-18(16)15-8-4-3-5-9-15/h3-11,17,19-22H,12-14H2,1-2H3/p+1/t17?,19-,20+,21?,22?
InChIKeySBWURBHCGDLDBZ-MNXYVFOMSA-O
MW379.48 g/mol
LogP3.34
Rot. Bonds4

About [(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate

[(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate (PubChem CID 10049844) has the molecular formula C23H27N2O3+ and a molecular weight of 379.48 g/mol. Its IUPAC name is [(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate.

Molecular Properties

Compound Name[(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate
PubChem CID10049844
Molecular FormulaC23H27N2O3+
Molecular Weight379.48 g/mol
Exact Mass379.20
IUPAC Name[(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)NCc3ccccc3-c3ccccc3)C[C@H]1C1OC12
InChIInChI=1S/C23H26N2O3/c1-25(2)19-12-17(13-20(25)22-21(19)28-22)27-23(26)24-14-16-10-6-7-11-18(16)15-8-4-3-5-9-15/h3-11,17,19-22H,12-14H2,1-2H3/p+1/t17?,19-,20+,21?,22?
InChIKeySBWURBHCGDLDBZ-MNXYVFOMSA-O
XLogP3.34
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6326654
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 11583398
(2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate
CID 24797753
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate
CID 59753967
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066144
[(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate nitrate
CID 6604166
[(1S,2S,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate nitrate
CID 50919088
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(4-formyl-2-methylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066318
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-(4-formyl-2-methylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 87138818
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066256
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-oxo-2-thiophen-2-ylacetate
CID 122197267
(2-phenylphenyl)methylurea
CID 67020414

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate?
The IUPAC name of [(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate (CID 10049844) is [(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate.
What is the SMILES notation for [(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate?
The canonical SMILES for [(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate is C[N+]1(C)[C@@H]2CC(OC(=O)NCc3ccccc3-c3ccccc3)C[C@H]1C1OC12.
What is the InChIKey of [(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate?
The InChIKey is SBWURBHCGDLDBZ-MNXYVFOMSA-O. The full InChI is InChI=1S/C23H26N2O3/c1-25(2)19-12-17(13-20(25)22-21(19)28-22)27-23(26)24-14-16-10-6-7-11-18(16)15-8-4-3-5-9-15/h3-11,17,19-22H,12-14H2,1-2H3/p+1/t17?,19-,20+,21?,22?.
What are the key properties of [(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate?
[(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate has a molecular weight of 379.48 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate is sourced from PubChem (CID 10049844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).