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

C17H20ClNO4 — CID 719145

IUPAC(4S,5S)-N-(2-chlorophenyl)-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)Nc1ccccc1Cl
InChIInChI=1S/C17H20ClNO4/c1-16(2)10-17(7-8-22-16)11(9-14(20)23-17)15(21)19-13-6-4-3-5-12(13)18/h3-6,11H,7-10H2,1-2H3,(H,19,21)/t11-,17+/m1/s1
InChIKeyHEBNHJJBRPFMST-DIFFPNOSSA-N
MW337.80 g/mol
LogP3.17
Rot. Bonds2

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

(4S,5S)-N-(2-chlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide (PubChem CID 719145) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is (4S,5S)-N-(2-chlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name(4S,5S)-N-(2-chlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
PubChem CID719145
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name(4S,5S)-N-(2-chlorophenyl)-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)Nc1ccccc1Cl
InChIInChI=1S/C17H20ClNO4/c1-16(2)10-17(7-8-22-16)11(9-14(20)23-17)15(21)19-13-6-4-3-5-12(13)18/h3-6,11H,7-10H2,1-2H3,(H,19,21)/t11-,17+/m1/s1
InChIKeyHEBNHJJBRPFMST-DIFFPNOSSA-N
XLogP3.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-(2-chlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The IUPAC name of (4S,5S)-N-(2-chlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide (CID 719145) is (4S,5S)-N-(2-chlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for (4S,5S)-N-(2-chlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for (4S,5S)-N-(2-chlorophenyl)-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)Nc1ccccc1Cl.
What is the InChIKey of (4S,5S)-N-(2-chlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
The InChIKey is HEBNHJJBRPFMST-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-16(2)10-17(7-8-22-16)11(9-14(20)23-17)15(21)19-13-6-4-3-5-12(13)18/h3-6,11H,7-10H2,1-2H3,(H,19,21)/t11-,17+/m1/s1.
What are the key properties of (4S,5S)-N-(2-chlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide?
(4S,5S)-N-(2-chlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide has a molecular weight of 337.80 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N-(2-chlorophenyl)-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 719145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).