N-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide

C11H19F3N2O3 — CID 87387946

IUPACN-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCCCCN1C[C@H](O)[C@H](O)[C@@H]1CNC(=O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-2-3-4-16-6-8(17)9(18)7(16)5-15-10(19)11(12,13)14/h7-9,17-18H,2-6H2,1H3,(H,15,19)/t7-,8-,9+/m0/s1
InChIKeyRVATZFYAUWQSSV-XHNCKOQMSA-N
MW284.28 g/mol
LogP-0.13
Rot. Bonds5

About N-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide

N-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 87387946) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is N-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID87387946
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC NameN-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCCCCN1C[C@H](O)[C@H](O)[C@@H]1CNC(=O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-2-3-4-16-6-8(17)9(18)7(16)5-15-10(19)11(12,13)14/h7-9,17-18H,2-6H2,1H3,(H,15,19)/t7-,8-,9+/m0/s1
InChIKeyRVATZFYAUWQSSV-XHNCKOQMSA-N
XLogP-0.13
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide (CID 87387946) is N-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide is CCCCN1C[C@H](O)[C@H](O)[C@@H]1CNC(=O)C(F)(F)F.
What is the InChIKey of N-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is RVATZFYAUWQSSV-XHNCKOQMSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-2-3-4-16-6-8(17)9(18)7(16)5-15-10(19)11(12,13)14/h7-9,17-18H,2-6H2,1H3,(H,15,19)/t7-,8-,9+/m0/s1.
What are the key properties of N-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 284.28 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87387946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).