(3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one

C19H26F3NO3 — CID 149221455

IUPAC(3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one
SMILESCC(C)[C@H](CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1)[C@H](O)C(F)(F)F
InChIInChI=1S/C19H26F3NO3/c1-12(2)15(18(25)19(20,21)22)9-17(24)16-8-14(10-23-16)26-11-13-6-4-3-5-7-13/h3-7,12,14-16,18,23,25H,8-11H2,1-2H3/t14-,15+,16+,18+/m1/s1
InChIKeyXINNYTZWDGQPSZ-CVYDXHPNSA-N
MW373.42 g/mol
LogP3.09
Rot. Bonds8

About (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one

(3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one (PubChem CID 149221455) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one.

Molecular Properties

Compound Name(3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one
PubChem CID149221455
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Name(3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one
SMILESCC(C)[C@H](CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1)[C@H](O)C(F)(F)F
InChIInChI=1S/C19H26F3NO3/c1-12(2)15(18(25)19(20,21)22)9-17(24)16-8-14(10-23-16)26-11-13-6-4-3-5-7-13/h3-7,12,14-16,18,23,25H,8-11H2,1-2H3/t14-,15+,16+,18+/m1/s1
InChIKeyXINNYTZWDGQPSZ-CVYDXHPNSA-N
XLogP3.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one with MolForge

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Related Compounds

(2S,4R)-N,N-dimethyl-4-phenylmethoxypyrrolidine-2-carboxamide
CID 25179151
5-phenylmethoxypiperidine-2-carboxylic acid
CID 83646959
4-phenylmethoxy-2-propan-2-ylpyrrolidine
CID 23588974
2-methyl-5-[(2S,4R)-4-phenylmethoxypyrrolidine-2-carbonyl]oxypyrrolidine-2-carboxylic acid
CID 134383704
(2R,4R)-2-ethyl-4-phenylmethoxypyrrolidine
CID 71204325
benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate
CID 169198673
(2S,4R)-4-[[4-(2-benzylsulfanylethyl)phenyl]methoxy]-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide
CID 102420431
methyl (2S,4R)-4-[[3-(3-bromophenyl)phenyl]methoxy]pyrrolidine-2-carboxylate
CID 58005102
(2S)-N-(naphthalen-1-ylmethyl)-4-phenylmethoxypyrrolidine-2-carboxamide
CID 70341122
(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid
CID 70059420
(2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 168737449
(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid
CID 137347871

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one?
The IUPAC name of (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one (CID 149221455) is (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one.
What is the SMILES notation for (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one?
The canonical SMILES for (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one is CC(C)[C@H](CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1)[C@H](O)C(F)(F)F.
What is the InChIKey of (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one?
The InChIKey is XINNYTZWDGQPSZ-CVYDXHPNSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-12(2)15(18(25)19(20,21)22)9-17(24)16-8-14(10-23-16)26-11-13-6-4-3-5-7-13/h3-7,12,14-16,18,23,25H,8-11H2,1-2H3/t14-,15+,16+,18+/m1/s1.
What are the key properties of (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one?
(3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one has a molecular weight of 373.42 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5,5,5-trifluoro-4-hydroxy-1-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]-3-propan-2-ylpentan-1-one is sourced from PubChem (CID 149221455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).