N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide

C17H21F3N2O4 — CID 124554808

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1[C@H](O)C(F)(F)F)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H21F3N2O4/c18-17(19,20)16(24)12-4-3-7-22(12)9-15(23)21-8-11-10-25-13-5-1-2-6-14(13)26-11/h1-2,5-6,11-12,16,24H,3-4,7-10H2,(H,21,23)/t11-,12-,16+/m1/s1
InChIKeyKSPYEXPRLKGGJO-HSMVNMDESA-N
MW374.36 g/mol
LogP1.33
Rot. Bonds5

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide (PubChem CID 124554808) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide
PubChem CID124554808
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1[C@H](O)C(F)(F)F)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H21F3N2O4/c18-17(19,20)16(24)12-4-3-7-22(12)9-15(23)21-8-11-10-25-13-5-1-2-6-14(13)26-11/h1-2,5-6,11-12,16,24H,3-4,7-10H2,(H,21,23)/t11-,12-,16+/m1/s1
InChIKeyKSPYEXPRLKGGJO-HSMVNMDESA-N
XLogP1.33
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 122135306
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 18103292
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 18166181
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111106984
N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide
CID 97082676
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-piperidin-1-ium-1-ylacetamide
CID 4051778
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085
(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 26006861
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 3969432
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide
CID 108814523

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide (CID 124554808) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide is O=C(CN1CCC[C@@H]1[C@H](O)C(F)(F)F)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide?
The InChIKey is KSPYEXPRLKGGJO-HSMVNMDESA-N. The full InChI is InChI=1S/C17H21F3N2O4/c18-17(19,20)16(24)12-4-3-7-22(12)9-15(23)21-8-11-10-25-13-5-1-2-6-14(13)26-11/h1-2,5-6,11-12,16,24H,3-4,7-10H2,(H,21,23)/t11-,12-,16+/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide has a molecular weight of 374.36 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 124554808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).