benzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate

C15H20N2O — CID 123787092

IUPACbenzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate
SMILES[H]/N=C(\OCc1ccccc1)C1CCCN1C(=C)C
InChIInChI=1S/C15H20N2O/c1-12(2)17-10-6-9-14(17)15(16)18-11-13-7-4-3-5-8-13/h3-5,7-8,14,16H,1,6,9-11H2,2H3/b16-15-
InChIKeyNUHIPZPVGHBJMA-NXVVXOECSA-N
MW244.34 g/mol
LogP3.18
Rot. Bonds4

About benzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate

benzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate (PubChem CID 123787092) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is benzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate.

Molecular Properties

Compound Namebenzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate
PubChem CID123787092
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Namebenzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate
SMILES[H]/N=C(\OCc1ccccc1)C1CCCN1C(=C)C
InChIInChI=1S/C15H20N2O/c1-12(2)17-10-6-9-14(17)15(16)18-11-13-7-4-3-5-8-13/h3-5,7-8,14,16H,1,6,9-11H2,2H3/b16-15-
InChIKeyNUHIPZPVGHBJMA-NXVVXOECSA-N
XLogP3.18
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
benzyl (2S)-2-cyanopyrrolidine-1-carboximidate
CID 59412335
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate
CID 59850464
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190

Frequently Asked Questions

What is the IUPAC name of benzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate?
The IUPAC name of benzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate (CID 123787092) is benzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate.
What is the SMILES notation for benzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate?
The canonical SMILES for benzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate is [H]/N=C(\OCc1ccccc1)C1CCCN1C(=C)C.
What is the InChIKey of benzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate?
The InChIKey is NUHIPZPVGHBJMA-NXVVXOECSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12(2)17-10-6-9-14(17)15(16)18-11-13-7-4-3-5-8-13/h3-5,7-8,14,16H,1,6,9-11H2,2H3/b16-15-.
What are the key properties of benzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate?
benzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate has a molecular weight of 244.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-prop-1-en-2-ylpyrrolidine-2-carboximidate is sourced from PubChem (CID 123787092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).