[2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate

C23H33NO4 — CID 98533876

IUPAC[2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CCN(C)[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)cc1OC(C)=O
InChIInChI=1S/C23H33NO4/c1-15(25)27-19-8-7-17(13-20(19)28-16(2)26)10-12-24(6)21-14-18-9-11-23(21,5)22(18,3)4/h7-8,13,18,21H,9-12,14H2,1-6H3/t18-,21+,23-/m0/s1
InChIKeyIUUZLIUTMGTTJB-ZEYPLWLESA-N
MW387.52 g/mol
LogP4.23
Rot. Bonds6

About [2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate

[2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate (PubChem CID 98533876) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is [2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate
PubChem CID98533876
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name[2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CCN(C)[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)cc1OC(C)=O
InChIInChI=1S/C23H33NO4/c1-15(25)27-19-8-7-17(13-20(19)28-16(2)26)10-12-24(6)21-14-18-9-11-23(21,5)22(18,3)4/h7-8,13,18,21H,9-12,14H2,1-6H3/t18-,21+,23-/m0/s1
InChIKeyIUUZLIUTMGTTJB-ZEYPLWLESA-N
XLogP4.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate (CID 98533876) is [2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate is CC(=O)Oc1ccc(CCN(C)[C@@H]2C[C@@H]3CC[C@]2(C)C3(C)C)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate?
The InChIKey is IUUZLIUTMGTTJB-ZEYPLWLESA-N. The full InChI is InChI=1S/C23H33NO4/c1-15(25)27-19-8-7-17(13-20(19)28-16(2)26)10-12-24(6)21-14-18-9-11-23(21,5)22(18,3)4/h7-8,13,18,21H,9-12,14H2,1-6H3/t18-,21+,23-/m0/s1.
What are the key properties of [2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate?
[2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate has a molecular weight of 387.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[2-[methyl-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]phenyl] acetate is sourced from PubChem (CID 98533876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).