(2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide

C13H13F3N2O5 — CID 87792773

IUPAC(2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N(O)C(=O)[C@@H]1NCC[C@H]1O
InChIInChI=1S/C13H13F3N2O5/c14-13(15,16)23-8-3-1-7(2-4-8)11(20)18(22)12(21)10-9(19)5-6-17-10/h1-4,9-10,17,19,22H,5-6H2/t9-,10-/m1/s1
InChIKeyPYMLRBSMAQRVEM-NXEZZACHSA-N
MW334.25 g/mol
LogP0.67
Rot. Bonds3

About (2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide

(2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide (PubChem CID 87792773) has the molecular formula C13H13F3N2O5 and a molecular weight of 334.25 g/mol. Its IUPAC name is (2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
PubChem CID87792773
Molecular FormulaC13H13F3N2O5
Molecular Weight334.25 g/mol
Exact Mass334.08
IUPAC Name(2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N(O)C(=O)[C@@H]1NCC[C@H]1O
InChIInChI=1S/C13H13F3N2O5/c14-13(15,16)23-8-3-1-7(2-4-8)11(20)18(22)12(21)10-9(19)5-6-17-10/h1-4,9-10,17,19,22H,5-6H2/t9-,10-/m1/s1
InChIKeyPYMLRBSMAQRVEM-NXEZZACHSA-N
XLogP0.67
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 23081458
N-cycloheptyl-N-methyl-4-(trifluoromethoxy)benzamide
CID 55469129
N,N-di(propan-2-yl)-4-(trifluoromethoxy)benzamide;ethane
CID 143270772
N,N-ditert-butyl-4-(trifluoromethoxy)benzamide
CID 59614232
CID 59303798
CID 59303798
N-(cyanomethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide
CID 51093391
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
N-(2-cyanoethyl)-N-cyclopropyl-4-(trifluoromethoxy)benzamide
CID 115592849
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-(trifluoromethoxy)benzamide
CID 116629058
phosphanyl-[4-(trifluoromethoxy)phenyl]methanone
CID 170761962

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide (CID 87792773) is (2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide is O=C(c1ccc(OC(F)(F)F)cc1)N(O)C(=O)[C@@H]1NCC[C@H]1O.
What is the InChIKey of (2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is PYMLRBSMAQRVEM-NXEZZACHSA-N. The full InChI is InChI=1S/C13H13F3N2O5/c14-13(15,16)23-8-3-1-7(2-4-8)11(20)18(22)12(21)10-9(19)5-6-17-10/h1-4,9-10,17,19,22H,5-6H2/t9-,10-/m1/s1.
What are the key properties of (2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide?
(2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 334.25 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N,3-dihydroxy-N-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87792773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).