(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate

C19H24ClNO4 — CID 90384429

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate
SMILESCC(=O)Oc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C19H24ClNO4/c1-10(22)24-15-9-14(21)13(20)8-12(15)17(23)25-16-7-11-5-6-19(16,4)18(11,2)3/h8-9,11,16H,5-7,21H2,1-4H3
InChIKeyAGNWXENKGINRFQ-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.22
Rot. Bonds3

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate (PubChem CID 90384429) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate
PubChem CID90384429
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate
SMILESCC(=O)Oc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C19H24ClNO4/c1-10(22)24-15-9-14(21)13(20)8-12(15)17(23)25-16-7-11-5-6-19(16,4)18(11,2)3/h8-9,11,16H,5-7,21H2,1-4H3
InChIKeyAGNWXENKGINRFQ-UHFFFAOYSA-N
XLogP4.22
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-amino-3,5-dichloro-2-methoxybenzoate
CID 90384368
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate
CID 115547745
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dichlorothiophene-3-carboxylate
CID 107963422
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate
CID 90384504
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloropyridine-2-carboxylate
CID 78994795
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate
CID 114374059
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate
CID 90384708
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
CID 90384495

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate (CID 90384429) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate is CC(=O)Oc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate?
The InChIKey is AGNWXENKGINRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO4/c1-10(22)24-15-9-14(21)13(20)8-12(15)17(23)25-16-7-11-5-6-19(16,4)18(11,2)3/h8-9,11,16H,5-7,21H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate has a molecular weight of 365.86 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate is sourced from PubChem (CID 90384429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).