N-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide

C12H21F3N2O3 — CID 100847825

IUPACN-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide
SMILESCOCCCNC(=O)CN1CCC[C@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-20-7-3-5-16-10(18)8-17-6-2-4-9(17)11(19)12(13,14)15/h9,11,19H,2-8H2,1H3,(H,16,18)/t9-,11+/m0/s1
InChIKeyQWSYGSRHQHSUCU-GXSJLCMTSA-N
MW298.31 g/mol
LogP0.53
Rot. Bonds7

About N-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide

N-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide (PubChem CID 100847825) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide
PubChem CID100847825
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC NameN-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide
SMILESCOCCCNC(=O)CN1CCC[C@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3/c1-20-7-3-5-16-10(18)8-17-6-2-4-9(17)11(19)12(13,14)15/h9,11,19H,2-8H2,1H3,(H,16,18)/t9-,11+/m0/s1
InChIKeyQWSYGSRHQHSUCU-GXSJLCMTSA-N
XLogP0.53
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide (CID 100847825) is N-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide is COCCCNC(=O)CN1CCC[C@H]1[C@@H](O)C(F)(F)F.
What is the InChIKey of N-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide?
The InChIKey is QWSYGSRHQHSUCU-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-20-7-3-5-16-10(18)8-17-6-2-4-9(17)11(19)12(13,14)15/h9,11,19H,2-8H2,1H3,(H,16,18)/t9-,11+/m0/s1.
What are the key properties of N-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide?
N-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide has a molecular weight of 298.31 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 100847825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).