N-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide

C12H21F3N2O3 — CID 162571557

IUPACN-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide
SMILESCCC(=O)NC1CN(CCCC(F)(F)F)[C@@H](CO)[C@@H]1O
InChIInChI=1S/C12H21F3N2O3/c1-2-10(19)16-8-6-17(9(7-18)11(8)20)5-3-4-12(13,14)15/h8-9,11,18,20H,2-7H2,1H3,(H,16,19)/t8?,9-,11+/m0/s1
InChIKeyOXOWZBDPKUSCSF-CAWIPBJDSA-N
MW298.31 g/mol
LogP0.26
Rot. Bonds6

About N-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide

N-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide (PubChem CID 162571557) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is N-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide
PubChem CID162571557
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC NameN-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide
SMILESCCC(=O)NC1CN(CCCC(F)(F)F)[C@@H](CO)[C@@H]1O
InChIInChI=1S/C12H21F3N2O3/c1-2-10(19)16-8-6-17(9(7-18)11(8)20)5-3-4-12(13,14)15/h8-9,11,18,20H,2-7H2,1H3,(H,16,19)/t8?,9-,11+/m0/s1
InChIKeyOXOWZBDPKUSCSF-CAWIPBJDSA-N
XLogP0.26
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide?
The IUPAC name of N-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide (CID 162571557) is N-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for N-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide is CCC(=O)NC1CN(CCCC(F)(F)F)[C@@H](CO)[C@@H]1O.
What is the InChIKey of N-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide?
The InChIKey is OXOWZBDPKUSCSF-CAWIPBJDSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-2-10(19)16-8-6-17(9(7-18)11(8)20)5-3-4-12(13,14)15/h8-9,11,18,20H,2-7H2,1H3,(H,16,19)/t8?,9-,11+/m0/s1.
What are the key properties of N-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide?
N-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide has a molecular weight of 298.31 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 162571557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).