1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C13H17F3N2O3 — CID 97313698

IUPAC1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1cc([C@H]2CCCN2C(=O)CCOCC(F)(F)F)on1
InChIInChI=1S/C13H17F3N2O3/c1-9-7-11(21-17-9)10-3-2-5-18(10)12(19)4-6-20-8-13(14,15)16/h7,10H,2-6,8H2,1H3/t10-/m1/s1
InChIKeyIPFZJHUUSPXSTC-SNVBAGLBSA-N
MW306.28 g/mol
LogP2.62
Rot. Bonds5

About 1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 97313698) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID97313698
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1cc([C@H]2CCCN2C(=O)CCOCC(F)(F)F)on1
InChIInChI=1S/C13H17F3N2O3/c1-9-7-11(21-17-9)10-3-2-5-18(10)12(19)4-6-20-8-13(14,15)16/h7,10H,2-6,8H2,1H3/t10-/m1/s1
InChIKeyIPFZJHUUSPXSTC-SNVBAGLBSA-N
XLogP2.62
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobutanoate
CID 60976035
6-amino-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]hexan-1-one
CID 54873356
7-amino-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]heptan-1-one
CID 60962901
2-(methylamino)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 60963154
2-cyclopentyl-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 53017109
2-(cyclopropylmethylamino)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 54873423
2,3-dimethyl-4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 76992612
1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 94488431
1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 94655342
2-(cyclopentylamino)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 60963976
1-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 127322889
2-(3-aminopyrazol-1-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 62113566

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 97313698) is 1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is Cc1cc([C@H]2CCCN2C(=O)CCOCC(F)(F)F)on1.
What is the InChIKey of 1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is IPFZJHUUSPXSTC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-9-7-11(21-17-9)10-3-2-5-18(10)12(19)4-6-20-8-13(14,15)16/h7,10H,2-6,8H2,1H3/t10-/m1/s1.
What are the key properties of 1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 306.28 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 97313698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).