1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C23H26FNO3 — CID 59552065

IUPAC1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc([C@H](OCC2CC2)[C@@H](c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C23H26FNO3/c1-27-20-12-8-18(9-13-20)23(28-15-16-4-5-16)22(25-14-2-3-21(25)26)17-6-10-19(24)11-7-17/h6-13,16,22-23H,2-5,14-15H2,1H3/t22-,23+/m1/s1
InChIKeyXIHYTSNXRJNLMS-PKTZIBPZSA-N
MW383.46 g/mol
LogP4.67
Rot. Bonds8

About 1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 59552065) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID59552065
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc([C@H](OCC2CC2)[C@@H](c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C23H26FNO3/c1-27-20-12-8-18(9-13-20)23(28-15-16-4-5-16)22(25-14-2-3-21(25)26)17-6-10-19(24)11-7-17/h6-13,16,22-23H,2-5,14-15H2,1H3/t22-,23+/m1/s1
InChIKeyXIHYTSNXRJNLMS-PKTZIBPZSA-N
XLogP4.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 59552065) is 1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc([C@H](OCC2CC2)[C@@H](c2ccc(F)cc2)N2CCCC2=O)cc1.
What is the InChIKey of 1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is XIHYTSNXRJNLMS-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-27-20-12-8-18(9-13-20)23(28-15-16-4-5-16)22(25-14-2-3-21(25)26)17-6-10-19(24)11-7-17/h6-13,16,22-23H,2-5,14-15H2,1H3/t22-,23+/m1/s1.
What are the key properties of 1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 383.46 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-(cyclopropylmethoxy)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 59552065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).