2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide

C17H25FN2O3 — CID 90043556

IUPAC2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1N[C@H](CCC(CO)c2ccccc2)[C@H](F)[C@@H]1O
InChIInChI=1S/C17H25FN2O3/c1-19-15(22)9-14-17(23)16(18)13(20-14)8-7-12(10-21)11-5-3-2-4-6-11/h2-6,12-14,16-17,20-21,23H,7-10H2,1H3,(H,19,22)/t12?,13-,14-,16+,17-/m1/s1
InChIKeyXIDZWJCMYKYYHT-CJMAZRSDSA-N
MW324.40 g/mol
LogP0.72
Rot. Bonds7

About 2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide

2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide (PubChem CID 90043556) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide
PubChem CID90043556
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1N[C@H](CCC(CO)c2ccccc2)[C@H](F)[C@@H]1O
InChIInChI=1S/C17H25FN2O3/c1-19-15(22)9-14-17(23)16(18)13(20-14)8-7-12(10-21)11-5-3-2-4-6-11/h2-6,12-14,16-17,20-21,23H,7-10H2,1H3,(H,19,22)/t12?,13-,14-,16+,17-/m1/s1
InChIKeyXIDZWJCMYKYYHT-CJMAZRSDSA-N
XLogP0.72
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 137661105
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CID 162973405
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CID 11154866
CID 11154866
CID 11234978
CID 11234978
CID 11350399
CID 11350399
CID 11350806
CID 11350806
CID 11453015
CID 11453015
CID 11475069
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CID 12970094
CID 12970094

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide (CID 90043556) is 2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide is CNC(=O)C[C@H]1N[C@H](CCC(CO)c2ccccc2)[C@H](F)[C@@H]1O.
What is the InChIKey of 2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide?
The InChIKey is XIDZWJCMYKYYHT-CJMAZRSDSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-19-15(22)9-14-17(23)16(18)13(20-14)8-7-12(10-21)11-5-3-2-4-6-11/h2-6,12-14,16-17,20-21,23H,7-10H2,1H3,(H,19,22)/t12?,13-,14-,16+,17-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide?
2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide has a molecular weight of 324.40 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(4-hydroxy-3-phenylbutyl)pyrrolidin-2-yl]-N-methylacetamide is sourced from PubChem (CID 90043556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).