(3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C15H17F3N2O3 — CID 120949528

IUPAC(3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)COCc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H17F3N2O3/c16-15(17,18)12-7-20(6-11(12)14(19)22)13(21)9-23-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H2,19,22)/t11-,12-/m1/s1
InChIKeyKFJKTDOCNNIHPW-VXGBXAGGSA-N
MW330.31 g/mol
LogP1.33
Rot. Bonds5

About (3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120949528) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is (3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120949528
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name(3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(C(=O)COCc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H17F3N2O3/c16-15(17,18)12-7-20(6-11(12)14(19)22)13(21)9-23-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H2,19,22)/t11-,12-/m1/s1
InChIKeyKFJKTDOCNNIHPW-VXGBXAGGSA-N
XLogP1.33
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
(3R,4R)-4-cyclopropyl-1-(2-phenylmethoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120978786
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone
CID 120656792
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
(2S,4R)-4-fluoro-1-(2-phenylmethoxyacetyl)pyrrolidine-2-carboxamide
CID 120965400
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxyethanone
CID 43416001
(3S,4S)-1-[2-(2-ethylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951270
1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 72861258
(3S,4S)-1-[1-(2-methylphenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963617
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 72854004
1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 122336438

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120949528) is (3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CN(C(=O)COCc2ccccc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is KFJKTDOCNNIHPW-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c16-15(17,18)12-7-20(6-11(12)14(19)22)13(21)9-23-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H2,19,22)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 330.31 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120949528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).