(1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C16H21NO3S — CID 124733187

IUPAC(1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESC[S@](=O)C[C@H](NC(=O)[C@@H]1C[C@H]2CC[C@H]1O2)c1ccccc1
InChIInChI=1S/C16H21NO3S/c1-21(19)10-14(11-5-3-2-4-6-11)17-16(18)13-9-12-7-8-15(13)20-12/h2-6,12-15H,7-10H2,1H3,(H,17,18)/t12-,13-,14+,15-,21+/m1/s1
InChIKeyKOMKRIDMLYRXQB-WZLMPAMKSA-N
MW307.41 g/mol
LogP1.79
Rot. Bonds5

About (1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 124733187) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID124733187
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESC[S@](=O)C[C@H](NC(=O)[C@@H]1C[C@H]2CC[C@H]1O2)c1ccccc1
InChIInChI=1S/C16H21NO3S/c1-21(19)10-14(11-5-3-2-4-6-11)17-16(18)13-9-12-7-8-15(13)20-12/h2-6,12-15H,7-10H2,1H3,(H,17,18)/t12-,13-,14+,15-,21+/m1/s1
InChIKeyKOMKRIDMLYRXQB-WZLMPAMKSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxy-1-phenylethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 110001471
(2S,5R)-5-(aminomethyl)-N-(2-methylsulfinyl-1-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120795105
(1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 98787989
(1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129378451
(1S,2R,4R)-N-benzyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124504672
(1R,2R,4R)-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129377993
N-[1-(5-benzyl-1,2,4-oxadiazol-3-yl)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 71860907
(1R,2S,4R)-N-[(2S)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129425788
N-[(2S)-2-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 130839863
(1R,2S,4R)-N-[(1R)-2,2-dimethyl-1-(1-methylpyrazol-4-yl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124865852
(1R,2R,4R)-N-[(2S)-2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129378287
2-[(2-hydroxy-1-phenylethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390983

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 124733187) is (1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is C[S@](=O)C[C@H](NC(=O)[C@@H]1C[C@H]2CC[C@H]1O2)c1ccccc1.
What is the InChIKey of (1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is KOMKRIDMLYRXQB-WZLMPAMKSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-21(19)10-14(11-5-3-2-4-6-11)17-16(18)13-9-12-7-8-15(13)20-12/h2-6,12-15H,7-10H2,1H3,(H,17,18)/t12-,13-,14+,15-,21+/m1/s1.
What are the key properties of (1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4R)-N-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 307.41 g/mol, XLogP of 1.79, 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-[(1R)-2-[(S)-methylsulfinyl]-1-phenylethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 124733187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).