benzyl 3-carbamimidoylpentanoate

C13H18N2O2 — CID 138460777

IUPACbenzyl 3-carbamimidoylpentanoate
SMILES[H]/N=C(\N)C(CC)CC(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O2/c1-2-11(13(14)15)8-12(16)17-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H3,14,15)
InChIKeyFUUJFXORNAZIAJ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.08
Rot. Bonds6

About benzyl 3-carbamimidoylpentanoate

benzyl 3-carbamimidoylpentanoate (PubChem CID 138460777) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is benzyl 3-carbamimidoylpentanoate.

Molecular Properties

Compound Namebenzyl 3-carbamimidoylpentanoate
PubChem CID138460777
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namebenzyl 3-carbamimidoylpentanoate
SMILES[H]/N=C(\N)C(CC)CC(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O2/c1-2-11(13(14)15)8-12(16)17-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H3,14,15)
InChIKeyFUUJFXORNAZIAJ-UHFFFAOYSA-N
XLogP2.08
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.08
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

benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
benzyl 3-hydroxybutanoate
CID 562226
(2R)-2-ethyl-3-imino-4-oxo-4-phenylmethoxybutanoic acid
CID 174621925
benzyl propanoate;hydrochloride
CID 140986165
dibenzyl 3-hydroxypentanedioate
CID 23067924
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
dibenzyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159245060

Frequently Asked Questions

What is the IUPAC name of benzyl 3-carbamimidoylpentanoate?
The IUPAC name of benzyl 3-carbamimidoylpentanoate (CID 138460777) is benzyl 3-carbamimidoylpentanoate.
What is the SMILES notation for benzyl 3-carbamimidoylpentanoate?
The canonical SMILES for benzyl 3-carbamimidoylpentanoate is [H]/N=C(\N)C(CC)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-carbamimidoylpentanoate?
The InChIKey is FUUJFXORNAZIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-11(13(14)15)8-12(16)17-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H3,14,15).
What are the key properties of benzyl 3-carbamimidoylpentanoate?
benzyl 3-carbamimidoylpentanoate has a molecular weight of 234.30 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-carbamimidoylpentanoate is sourced from PubChem (CID 138460777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).