(7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate

C22H28ClNO4 — CID 57318036

IUPAC(7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate
SMILESC#CCN1C(C)(C)CC2(CC1(C)C)OCC(COC(=O)c1ccc(Cl)cc1)O2
InChIInChI=1S/C22H28ClNO4/c1-6-11-24-20(2,3)14-22(15-21(24,4)5)27-13-18(28-22)12-26-19(25)16-7-9-17(23)10-8-16/h1,7-10,18H,11-15H2,2-5H3
InChIKeyIRGYMVZUIXLTNS-UHFFFAOYSA-N
MW405.92 g/mol
LogP3.89
Rot. Bonds4

About (7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate

(7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate (PubChem CID 57318036) has the molecular formula C22H28ClNO4 and a molecular weight of 405.92 g/mol. Its IUPAC name is (7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate.

Molecular Properties

Compound Name(7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate
PubChem CID57318036
Molecular FormulaC22H28ClNO4
Molecular Weight405.92 g/mol
Exact Mass405.17
IUPAC Name(7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate
SMILESC#CCN1C(C)(C)CC2(CC1(C)C)OCC(COC(=O)c1ccc(Cl)cc1)O2
InChIInChI=1S/C22H28ClNO4/c1-6-11-24-20(2,3)14-22(15-21(24,4)5)27-13-18(28-22)12-26-19(25)16-7-9-17(23)10-8-16/h1,7-10,18H,11-15H2,2-5H3
InChIKeyIRGYMVZUIXLTNS-UHFFFAOYSA-N
XLogP3.89
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.92
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate?
The IUPAC name of (7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate (CID 57318036) is (7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate.
What is the SMILES notation for (7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate?
The canonical SMILES for (7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate is C#CCN1C(C)(C)CC2(CC1(C)C)OCC(COC(=O)c1ccc(Cl)cc1)O2.
What is the InChIKey of (7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate?
The InChIKey is IRGYMVZUIXLTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO4/c1-6-11-24-20(2,3)14-22(15-21(24,4)5)27-13-18(28-22)12-26-19(25)16-7-9-17(23)10-8-16/h1,7-10,18H,11-15H2,2-5H3.
What are the key properties of (7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate?
(7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate has a molecular weight of 405.92 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7,9,9-tetramethyl-8-prop-2-ynyl-1,4-dioxa-8-azaspiro[4.5]decan-3-yl)methyl 4-chlorobenzoate is sourced from PubChem (CID 57318036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).