1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride

C58H85Cl4N3O10 — CID 159060731

IUPAC1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCC(Cl)OC(=O)Cl.CCCOc1cc(C)ccc1OC1C[C@H]2CC[C@@H](C1)N2.CCCOc1cc(C)ccc1OC1C[C@H]2CC[C@@H](C1)N2C.CCCOc1cc(C)ccc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)Cl.Cl
InChIInChI=1S/C20H28ClNO4.C18H27NO2.C17H25NO2.C3H4Cl2O2.ClH/c1-4-9-24-19-10-13(2)5-8-18(19)26-17-11-15-6-7-16(12-17)22(15)20(23)25-14(3)21;1-4-9-20-18-10-13(2)5-8-17(18)21-16-11-14-6-7-15(12-16)19(14)3;1-3-8-19-17-9-12(2)4-7-16(17)20-15-10-13-5-6-14(11-15)18-13;1-2(4)7-3(5)6;/h5,8,10,14-17H,4,6-7,9,11-12H2,1-3H3;5,8,10,14-16H,4,6-7,9,11-12H2,1-3H3;4,7,9,13-15,18H,3,5-6,8,10-11H2,1-2H3;2H,1H3;1H/t14?,15-,16+,17?;14-,15+,16?;13-,14+,15?;;
InChIKeyMNRSICSPLSJUBA-CJUQJNHVSA-N
MW1126.14 g/mol
LogP14.48
Rot. Bonds17

About 1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride

1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 159060731) has the molecular formula C58H85Cl4N3O10 and a molecular weight of 1126.14 g/mol. Its IUPAC name is 1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID159060731
Molecular FormulaC58H85Cl4N3O10
Molecular Weight1126.14 g/mol
Exact Mass1123.50
IUPAC Name1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCC(Cl)OC(=O)Cl.CCCOc1cc(C)ccc1OC1C[C@H]2CC[C@@H](C1)N2.CCCOc1cc(C)ccc1OC1C[C@H]2CC[C@@H](C1)N2C.CCCOc1cc(C)ccc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)Cl.Cl
InChIInChI=1S/C20H28ClNO4.C18H27NO2.C17H25NO2.C3H4Cl2O2.ClH/c1-4-9-24-19-10-13(2)5-8-18(19)26-17-11-15-6-7-16(12-17)22(15)20(23)25-14(3)21;1-4-9-20-18-10-13(2)5-8-17(18)21-16-11-14-6-7-15(12-16)19(14)3;1-3-8-19-17-9-12(2)4-7-16(17)20-15-10-13-5-6-14(11-15)18-13;1-2(4)7-3(5)6;/h5,8,10,14-17H,4,6-7,9,11-12H2,1-3H3;5,8,10,14-16H,4,6-7,9,11-12H2,1-3H3;4,7,9,13-15,18H,3,5-6,8,10-11H2,1-2H3;2H,1H3;1H/t14?,15-,16+,17?;14-,15+,16?;13-,14+,15?;;
InChIKeyMNRSICSPLSJUBA-CJUQJNHVSA-N
XLogP14.48
TPSA126.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.14
LogP ≤ 514.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of 1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride (CID 159060731) is 1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for 1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for 1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride is CC(Cl)OC(=O)Cl.CCCOc1cc(C)ccc1OC1C[C@H]2CC[C@@H](C1)N2.CCCOc1cc(C)ccc1OC1C[C@H]2CC[C@@H](C1)N2C.CCCOc1cc(C)ccc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)Cl.Cl.
What is the InChIKey of 1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is MNRSICSPLSJUBA-CJUQJNHVSA-N. The full InChI is InChI=1S/C20H28ClNO4.C18H27NO2.C17H25NO2.C3H4Cl2O2.ClH/c1-4-9-24-19-10-13(2)5-8-18(19)26-17-11-15-6-7-16(12-17)22(15)20(23)25-14(3)21;1-4-9-20-18-10-13(2)5-8-17(18)21-16-11-14-6-7-15(12-16)19(14)3;1-3-8-19-17-9-12(2)4-7-16(17)20-15-10-13-5-6-14(11-15)18-13;1-2(4)7-3(5)6;/h5,8,10,14-17H,4,6-7,9,11-12H2,1-3H3;5,8,10,14-16H,4,6-7,9,11-12H2,1-3H3;4,7,9,13-15,18H,3,5-6,8,10-11H2,1-2H3;2H,1H3;1H/t14?,15-,16+,17?;14-,15+,16?;13-,14+,15?;;.
What are the key properties of 1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride?
1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 1126.14 g/mol, XLogP of 14.48, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl carbonochloridate;1-chloroethyl (1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate;(1S,5R)-8-methyl-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;(1S,5R)-3-(4-methyl-2-propoxyphenoxy)-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 159060731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).