(1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C18H25NO3 — CID 124859670

IUPAC(1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCN(C[C@@H](O)c1ccc(C)cc1)C(=O)[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C18H25NO3/c1-3-19(11-16(20)13-6-4-12(2)5-7-13)18(21)15-10-14-8-9-17(15)22-14/h4-7,14-17,20H,3,8-11H2,1-2H3/t14-,15-,16-,17-/m1/s1
InChIKeyHKTNDPSBUJRJHT-QBPKDAKJSA-N
MW303.40 g/mol
LogP2.44
Rot. Bonds5

About (1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 124859670) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID124859670
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCN(C[C@@H](O)c1ccc(C)cc1)C(=O)[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C18H25NO3/c1-3-19(11-16(20)13-6-4-12(2)5-7-13)18(21)15-10-14-8-9-17(15)22-14/h4-7,14-17,20H,3,8-11H2,1-2H3/t14-,15-,16-,17-/m1/s1
InChIKeyHKTNDPSBUJRJHT-QBPKDAKJSA-N
XLogP2.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 124859670) is (1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CCN(C[C@@H](O)c1ccc(C)cc1)C(=O)[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is HKTNDPSBUJRJHT-QBPKDAKJSA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-19(11-16(20)13-6-4-12(2)5-7-13)18(21)15-10-14-8-9-17(15)22-14/h4-7,14-17,20H,3,8-11H2,1-2H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of (1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 303.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-ethyl-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 124859670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).