N-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide

C17H25FN2O3 — CID 90044676

IUPACN-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide
SMILESCCNC(=O)C[C@@]1(CCc2ccccc2)N[C@H](CO)[C@@H](O)[C@H]1F
InChIInChI=1S/C17H25FN2O3/c1-2-19-14(22)10-17(9-8-12-6-4-3-5-7-12)16(18)15(23)13(11-21)20-17/h3-7,13,15-16,20-21,23H,2,8-11H2,1H3,(H,19,22)/t13-,15-,16-,17-/m1/s1
InChIKeyUGPCNGSATZRFHW-MWQQHZPXSA-N
MW324.40 g/mol
LogP0.55
Rot. Bonds7

About N-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide

N-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide (PubChem CID 90044676) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is N-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide
PubChem CID90044676
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC NameN-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide
SMILESCCNC(=O)C[C@@]1(CCc2ccccc2)N[C@H](CO)[C@@H](O)[C@H]1F
InChIInChI=1S/C17H25FN2O3/c1-2-19-14(22)10-17(9-8-12-6-4-3-5-7-12)16(18)15(23)13(11-21)20-17/h3-7,13,15-16,20-21,23H,2,8-11H2,1H3,(H,19,22)/t13-,15-,16-,17-/m1/s1
InChIKeyUGPCNGSATZRFHW-MWQQHZPXSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide
CID 90045070
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(3-phenylpropanoyl)pyrrolidin-2-yl]methyl]propanamide
CID 90044646
N-[(3S,4R,5R,6R)-5-fluoro-4-hydroxy-6-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-3-yl]propanamide
CID 90002141
N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide
CID 90044016
N-ethyl-6-phenylhexanamide
CID 70953257
ethane;N-ethyl-2-phenylacetamide;molecular hydrogen
CID 167457544
2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide
CID 73388626
(2R,3R,4R,5S)-2-(hydroxymethyl)-2-(3-phenylpropyl)piperidine-3,4,5-triol
CID 166524489
N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-1-(3-phenylpropanoyl)piperidine-2-carboxamide
CID 123825620
(2R,3R,4S,5R,6S)-6-(difluoromethyl)-N-ethyl-3-fluoro-4,5-dihydroxy-1-(3-phenylpropyl)piperidine-2-carboxamide
CID 73335561
2-[(4S)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-ethylacetamide
CID 2598023
N-ethyl-3,4,5-trihydroxy-6-methyl-1-(2-phenylethyl)piperidine-2-carboxamide
CID 123703055

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide?
The IUPAC name of N-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide (CID 90044676) is N-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide?
The canonical SMILES for N-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide is CCNC(=O)C[C@@]1(CCc2ccccc2)N[C@H](CO)[C@@H](O)[C@H]1F.
What is the InChIKey of N-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide?
The InChIKey is UGPCNGSATZRFHW-MWQQHZPXSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-2-19-14(22)10-17(9-8-12-6-4-3-5-7-12)16(18)15(23)13(11-21)20-17/h3-7,13,15-16,20-21,23H,2,8-11H2,1H3,(H,19,22)/t13-,15-,16-,17-/m1/s1.
What are the key properties of N-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide?
N-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide has a molecular weight of 324.40 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 90044676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).