2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone

C19H23NO3 — CID 129424810

IUPAC2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone
SMILESO=C(C[C@@H]1CCCN1C(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1ccccc1
InChIInChI=1S/C19H23NO3/c21-17(13-5-2-1-3-6-13)11-14-7-4-10-20(14)19(22)16-12-15-8-9-18(16)23-15/h1-3,5-6,14-16,18H,4,7-12H2/t14-,15+,16-,18+/m0/s1
InChIKeyWTDDJAWXUYWUJS-UIBIWLFHSA-N
MW313.40 g/mol
LogP2.82
Rot. Bonds4

About 2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone

2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone (PubChem CID 129424810) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone
PubChem CID129424810
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone
SMILESO=C(C[C@@H]1CCCN1C(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1ccccc1
InChIInChI=1S/C19H23NO3/c21-17(13-5-2-1-3-6-13)11-14-7-4-10-20(14)19(22)16-12-15-8-9-18(16)23-15/h1-3,5-6,14-16,18H,4,7-12H2/t14-,15+,16-,18+/m0/s1
InChIKeyWTDDJAWXUYWUJS-UIBIWLFHSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide
CID 124742100
2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone
CID 75425281
2-[1-(1,1-dioxothiolane-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone
CID 136513735
1-phenyl-2-[(2S)-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 97041732
(2R,3R)-2-methyl-1-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)piperidine-3-carboxylic acid
CID 122115932
(2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid
CID 100640350
3-(furan-3-yl)-1-(2-phenacylpyrrolidin-1-yl)propan-1-one
CID 136513747
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
2-[1-[2-(3-hydroxyphenyl)acetyl]pyrrolidin-2-yl]-1-phenylethanone
CID 86785890
3-[(2R)-2-phenacylpyrrolidine-1-carbonyl]benzonitrile
CID 97041924
2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 97041772
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone (CID 129424810) is 2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone is O=C(C[C@@H]1CCCN1C(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1ccccc1.
What is the InChIKey of 2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone?
The InChIKey is WTDDJAWXUYWUJS-UIBIWLFHSA-N. The full InChI is InChI=1S/C19H23NO3/c21-17(13-5-2-1-3-6-13)11-14-7-4-10-20(14)19(22)16-12-15-8-9-18(16)23-15/h1-3,5-6,14-16,18H,4,7-12H2/t14-,15+,16-,18+/m0/s1.
What are the key properties of 2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone?
2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone has a molecular weight of 313.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone is sourced from PubChem (CID 129424810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).