(2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide

C13H17F2N2O+ — CID 9274967

IUPAC(2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
SMILESC[C@@H](C(=O)Nc1cc(F)ccc1F)[NH+]1CCCC1
InChIInChI=1S/C13H16F2N2O/c1-9(17-6-2-3-7-17)13(18)16-12-8-10(14)4-5-11(12)15/h4-5,8-9H,2-3,6-7H2,1H3,(H,16,18)/p+1/t9-/m0/s1
InChIKeySYECEBBQYYPUNM-VIFPVBQESA-O
MW255.29 g/mol
LogP0.97
Rot. Bonds3

About (2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide

(2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide (PubChem CID 9274967) has the molecular formula C13H17F2N2O+ and a molecular weight of 255.29 g/mol. Its IUPAC name is (2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
PubChem CID9274967
Molecular FormulaC13H17F2N2O+
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name(2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
SMILESC[C@@H](C(=O)Nc1cc(F)ccc1F)[NH+]1CCCC1
InChIInChI=1S/C13H16F2N2O/c1-9(17-6-2-3-7-17)13(18)16-12-8-10(14)4-5-11(12)15/h4-5,8-9H,2-3,6-7H2,1H3,(H,16,18)/p+1/t9-/m0/s1
InChIKeySYECEBBQYYPUNM-VIFPVBQESA-O
XLogP0.97
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-(azepan-1-ium-1-yl)-N-(2,4-difluorophenyl)propanamide
CID 9249899
(2S)-N-(2,5-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432663
(2S)-2-(azocan-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655375
(2S)-N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444004
N-(2,5-difluorophenyl)-2-(2,5-difluorophenyl)sulfonylpropanamide
CID 42962648
(2R)-2-piperidin-1-ium-1-yl-N-(2-propan-2-ylphenyl)propanamide
CID 9249558
(2R)-N-(2,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445502
(2S)-N-(2,4-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432656
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431499
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9443984
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)propanamide
CID 9436301

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The IUPAC name of (2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide (CID 9274967) is (2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide.
What is the SMILES notation for (2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The canonical SMILES for (2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide is C[C@@H](C(=O)Nc1cc(F)ccc1F)[NH+]1CCCC1.
What is the InChIKey of (2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
The InChIKey is SYECEBBQYYPUNM-VIFPVBQESA-O. The full InChI is InChI=1S/C13H16F2N2O/c1-9(17-6-2-3-7-17)13(18)16-12-8-10(14)4-5-11(12)15/h4-5,8-9H,2-3,6-7H2,1H3,(H,16,18)/p+1/t9-/m0/s1.
What are the key properties of (2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide?
(2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide has a molecular weight of 255.29 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-difluorophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide is sourced from PubChem (CID 9274967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).