(3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one

C16H21F3N2O3 — CID 124625064

IUPAC(3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one
SMILESCCN(C[C@@H](O)C(F)(F)F)[C@@H]1CCN(c2ccccc2OC)C1=O
InChIInChI=1S/C16H21F3N2O3/c1-3-20(10-14(22)16(17,18)19)12-8-9-21(15(12)23)11-6-4-5-7-13(11)24-2/h4-7,12,14,22H,3,8-10H2,1-2H3/t12-,14-/m1/s1
InChIKeyXUUCSMHPJFPHRR-TZMCWYRMSA-N
MW346.35 g/mol
LogP2.05
Rot. Bonds6

About (3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one

(3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one (PubChem CID 124625064) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is (3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one
PubChem CID124625064
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name(3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one
SMILESCCN(C[C@@H](O)C(F)(F)F)[C@@H]1CCN(c2ccccc2OC)C1=O
InChIInChI=1S/C16H21F3N2O3/c1-3-20(10-14(22)16(17,18)19)12-8-9-21(15(12)23)11-6-4-5-7-13(11)24-2/h4-7,12,14,22H,3,8-10H2,1-2H3/t12-,14-/m1/s1
InChIKeyXUUCSMHPJFPHRR-TZMCWYRMSA-N
XLogP2.05
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one (CID 124625064) is (3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one is CCN(C[C@@H](O)C(F)(F)F)[C@@H]1CCN(c2ccccc2OC)C1=O.
What is the InChIKey of (3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is XUUCSMHPJFPHRR-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-3-20(10-14(22)16(17,18)19)12-8-9-21(15(12)23)11-6-4-5-7-13(11)24-2/h4-7,12,14,22H,3,8-10H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one?
(3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 346.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[ethyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]-1-(2-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 124625064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).