(2S)-1-phenacylpyrrolidine-2-carboximidamide

C13H17N3O — CID 58516261

IUPAC(2S)-1-phenacylpyrrolidine-2-carboximidamide
SMILES[H]/N=C(\N)[C@@H]1CCCN1CC(=O)c1ccccc1
InChIInChI=1S/C13H17N3O/c14-13(15)11-7-4-8-16(11)9-12(17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H3,14,15)/t11-/m0/s1
InChIKeyQTNIDWBCJDVKND-NSHDSACASA-N
MW231.30 g/mol
LogP1.27
Rot. Bonds4

About (2S)-1-phenacylpyrrolidine-2-carboximidamide

(2S)-1-phenacylpyrrolidine-2-carboximidamide (PubChem CID 58516261) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (2S)-1-phenacylpyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(2S)-1-phenacylpyrrolidine-2-carboximidamide
PubChem CID58516261
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(2S)-1-phenacylpyrrolidine-2-carboximidamide
SMILES[H]/N=C(\N)[C@@H]1CCCN1CC(=O)c1ccccc1
InChIInChI=1S/C13H17N3O/c14-13(15)11-7-4-8-16(11)9-12(17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H3,14,15)/t11-/m0/s1
InChIKeyQTNIDWBCJDVKND-NSHDSACASA-N
XLogP1.27
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-phenacylpiperidine-2-carboxamide
CID 60681003
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone
CID 65319775
1-[2-(4-methylphenyl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 16770156
(2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-phenacylpyrrolidine-2-carboxamide
CID 139629640
N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide
CID 107654638
1-[2-(4-methylphenyl)-2-oxoethyl]piperidine-2-carboxamide
CID 60680985
(2S)-N-benzoyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 22878906
2-(2-ethylazepan-1-yl)-1-phenylethanone
CID 104690677
1-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperidine-2-carboxamide
CID 60680989
(2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67620122
1-phenyl-2-[(2S)-2-[(1R)-1-phenyl-1-sulfanylethyl]pyrrolidin-1-yl]ethanone
CID 163300865
1-phenyl-2-[2-(4-phenylphenyl)piperidin-1-yl]ethanone
CID 18423529

Frequently Asked Questions

What is the IUPAC name of (2S)-1-phenacylpyrrolidine-2-carboximidamide?
The IUPAC name of (2S)-1-phenacylpyrrolidine-2-carboximidamide (CID 58516261) is (2S)-1-phenacylpyrrolidine-2-carboximidamide.
What is the SMILES notation for (2S)-1-phenacylpyrrolidine-2-carboximidamide?
The canonical SMILES for (2S)-1-phenacylpyrrolidine-2-carboximidamide is [H]/N=C(\N)[C@@H]1CCCN1CC(=O)c1ccccc1.
What is the InChIKey of (2S)-1-phenacylpyrrolidine-2-carboximidamide?
The InChIKey is QTNIDWBCJDVKND-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O/c14-13(15)11-7-4-8-16(11)9-12(17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H3,14,15)/t11-/m0/s1.
What are the key properties of (2S)-1-phenacylpyrrolidine-2-carboximidamide?
(2S)-1-phenacylpyrrolidine-2-carboximidamide has a molecular weight of 231.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-phenacylpyrrolidine-2-carboximidamide is sourced from PubChem (CID 58516261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).