N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide

C16H23FN2O3 — CID 128986780

IUPACN-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
SMILESCCOc1cccc(CNC(=O)CN2C[C@@H](F)C[C@H]2CO)c1
InChIInChI=1S/C16H23FN2O3/c1-2-22-15-5-3-4-12(6-15)8-18-16(21)10-19-9-13(17)7-14(19)11-20/h3-6,13-14,20H,2,7-11H2,1H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyTXIXKAOAJCRIAM-KBPBESRZSA-N
MW310.37 g/mol
LogP1.11
Rot. Bonds7

About N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide

N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide (PubChem CID 128986780) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
PubChem CID128986780
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC NameN-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
SMILESCCOc1cccc(CNC(=O)CN2C[C@@H](F)C[C@H]2CO)c1
InChIInChI=1S/C16H23FN2O3/c1-2-22-15-5-3-4-12(6-15)8-18-16(21)10-19-9-13(17)7-14(19)11-20/h3-6,13-14,20H,2,7-11H2,1H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyTXIXKAOAJCRIAM-KBPBESRZSA-N
XLogP1.11
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 128986693
2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 128986753
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-propoxyphenyl)methyl]acetamide
CID 72687729
(2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71914135
1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119905107
N-[(3-ethoxyphenyl)methyl]-2-(1,2,4-triazol-4-yl)acetamide
CID 166187909
2-(4-fluoropiperidin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 171701324
N-[(3-ethoxyphenyl)methyl]-4-hydroxybutanamide
CID 79191557
2-(cyclopropylamino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 60873169
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(3-ethoxyphenyl)methyl]acetamide
CID 78899307
2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 112685361
N-[(3-ethoxyphenyl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755961

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide (CID 128986780) is N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide is CCOc1cccc(CNC(=O)CN2C[C@@H](F)C[C@H]2CO)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The InChIKey is TXIXKAOAJCRIAM-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-2-22-15-5-3-4-12(6-15)8-18-16(21)10-19-9-13(17)7-14(19)11-20/h3-6,13-14,20H,2,7-11H2,1H3,(H,18,21)/t13-,14-/m0/s1.
What are the key properties of N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide has a molecular weight of 310.37 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 128986780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).