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

C17H23ClN2O2 — CID 129378289

IUPAC(1R,2S,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(C)[C@H](CNC(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O2/c1-20(2)15(11-3-5-12(18)6-4-11)10-19-17(21)14-9-13-7-8-16(14)22-13/h3-6,13-16H,7-10H2,1-2H3,(H,19,21)/t13-,14+,15-,16-/m1/s1
InChIKeyINCRBHWCFCHWQE-QKPAOTATSA-N
MW322.84 g/mol
LogP2.63
Rot. Bonds5

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

(1R,2S,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 129378289) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is (1R,2S,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID129378289
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC Name(1R,2S,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(C)[C@H](CNC(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O2/c1-20(2)15(11-3-5-12(18)6-4-11)10-19-17(21)14-9-13-7-8-16(14)22-13/h3-6,13-16H,7-10H2,1-2H3,(H,19,21)/t13-,14+,15-,16-/m1/s1
InChIKeyINCRBHWCFCHWQE-QKPAOTATSA-N
XLogP2.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 129378289) is (1R,2S,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CN(C)[C@H](CNC(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1ccc(Cl)cc1.
What is the InChIKey of (1R,2S,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is INCRBHWCFCHWQE-QKPAOTATSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-20(2)15(11-3-5-12(18)6-4-11)10-19-17(21)14-9-13-7-8-16(14)22-13/h3-6,13-16H,7-10H2,1-2H3,(H,19,21)/t13-,14+,15-,16-/m1/s1.
What are the key properties of (1R,2S,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 322.84 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 129378289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).