(4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

C18H23NO4 — CID 907016

IUPAC(4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
SMILESCC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(=O)NCc1ccccc1
InChIInChI=1S/C18H23NO4/c1-17(2)12-18(8-9-22-17)14(10-15(20)23-18)16(21)19-11-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,19,21)/t14-,18-/m0/s1
InChIKeyWKYZUPXREABRLY-KSSFIOAISA-N
MW317.38 g/mol
LogP2.19
Rot. Bonds3

About (4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide

(4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide (PubChem CID 907016) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name(4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
PubChem CID907016
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
SMILESCC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(=O)NCc1ccccc1
InChIInChI=1S/C18H23NO4/c1-17(2)12-18(8-9-22-17)14(10-15(20)23-18)16(21)19-11-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,19,21)/t14-,18-/m0/s1
InChIKeyWKYZUPXREABRLY-KSSFIOAISA-N
XLogP2.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The IUPAC name of (4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide (CID 907016) is (4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for (4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for (4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide is CC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(=O)NCc1ccccc1.
What is the InChIKey of (4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The InChIKey is WKYZUPXREABRLY-KSSFIOAISA-N. The full InChI is InChI=1S/C18H23NO4/c1-17(2)12-18(8-9-22-17)14(10-15(20)23-18)16(21)19-11-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,19,21)/t14-,18-/m0/s1.
What are the key properties of (4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
(4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide has a molecular weight of 317.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-N-benzyl-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 907016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).