[5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate

C28H31NO4 — CID 166987353

IUPAC[5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2C3CC(C2OC(=O)c2ccc(CN)cc2)C2C4CCC(C4)C32)cc1
InChIInChI=1S/C28H31NO4/c1-15-2-6-17(7-3-15)27(30)32-25-21-13-22(24-20-11-10-19(12-20)23(21)24)26(25)33-28(31)18-8-4-16(14-29)5-9-18/h2-9,19-26H,10-14,29H2,1H3
InChIKeyFBRNNBCLONULRA-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.52
Rot. Bonds5

About [5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate

[5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate (PubChem CID 166987353) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is [5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate.

Molecular Properties

Compound Name[5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate
PubChem CID166987353
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name[5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2C3CC(C2OC(=O)c2ccc(CN)cc2)C2C4CCC(C4)C32)cc1
InChIInChI=1S/C28H31NO4/c1-15-2-6-17(7-3-15)27(30)32-25-21-13-22(24-20-11-10-19(12-20)23(21)24)26(25)33-28(31)18-8-4-16(14-29)5-9-18/h2-9,19-26H,10-14,29H2,1H3
InChIKeyFBRNNBCLONULRA-UHFFFAOYSA-N
XLogP4.52
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze [5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate with MolForge

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Related Compounds

[5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate
CID 170674035
[10-(4-methylbenzoyl)oxy-9-tricyclo[6.2.1.02,7]undecanyl] 4-methylbenzoate
CID 166987267
cyclobutyl 4-(aminomethyl)benzoate
CID 62217403
(4,4-dimethylcyclohexyl) 4-(aminomethyl)benzoate
CID 114341431
[5-(2-methoxybenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methoxybenzoate
CID 174182076
(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate
CID 174181590
[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate
CID 170674095
(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170673930
[3-(4-phenylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 4-phenylbenzoate
CID 170939271
(5-benzoyloxy-6-methyl-4-tricyclo[6.2.1.02,7]undecanyl) benzoate
CID 170673859
1-[4-(aminomethyl)phenyl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 118703223
[(2R,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]thiolan-2-yl]methyl 4-methylbenzoate
CID 118108788

Frequently Asked Questions

What is the IUPAC name of [5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate?
The IUPAC name of [5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate (CID 166987353) is [5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate.
What is the SMILES notation for [5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate?
The canonical SMILES for [5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate is Cc1ccc(C(=O)OC2C3CC(C2OC(=O)c2ccc(CN)cc2)C2C4CCC(C4)C32)cc1.
What is the InChIKey of [5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate?
The InChIKey is FBRNNBCLONULRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-15-2-6-17(7-3-15)27(30)32-25-21-13-22(24-20-11-10-19(12-20)23(21)24)26(25)33-28(31)18-8-4-16(14-29)5-9-18/h2-9,19-26H,10-14,29H2,1H3.
What are the key properties of [5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate?
[5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate has a molecular weight of 445.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(aminomethyl)benzoyl]oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-methylbenzoate is sourced from PubChem (CID 166987353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).