N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C17H20ClNO4 — CID 2982260

IUPACN-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C17H20ClNO4/c1-15(2)16(3)7-8-17(15,23-14(16)21)13(20)19-11-9-10(18)5-6-12(11)22-4/h5-6,9H,7-8H2,1-4H3,(H,19,20)
InChIKeyYNEDRUMQAYKKRS-UHFFFAOYSA-N
MW337.80 g/mol
LogP3.41
Rot. Bonds3

About N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2982260) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2982260
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C17H20ClNO4/c1-15(2)16(3)7-8-17(15,23-14(16)21)13(20)19-11-9-10(18)5-6-12(11)22-4/h5-6,9H,7-8H2,1-4H3,(H,19,20)
InChIKeyYNEDRUMQAYKKRS-UHFFFAOYSA-N
XLogP3.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 2982260) is N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is COc1ccc(Cl)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is YNEDRUMQAYKKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-15(2)16(3)7-8-17(15,23-14(16)21)13(20)19-11-9-10(18)5-6-12(11)22-4/h5-6,9H,7-8H2,1-4H3,(H,19,20).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 337.80 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2982260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).