benzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate

C20H23NO3 — CID 135061022

IUPACbenzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate
SMILESC=C(CC(=O)OCc1ccccc1)C(C)N(O)Cc1ccccc1
InChIInChI=1S/C20H23NO3/c1-16(13-20(22)24-15-19-11-7-4-8-12-19)17(2)21(23)14-18-9-5-3-6-10-18/h3-12,17,23H,1,13-15H2,2H3
InChIKeyAAKCEGUYMLQFEV-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.96
Rot. Bonds8

About benzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate

benzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate (PubChem CID 135061022) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is benzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate.

Molecular Properties

Compound Namebenzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate
PubChem CID135061022
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namebenzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate
SMILESC=C(CC(=O)OCc1ccccc1)C(C)N(O)Cc1ccccc1
InChIInChI=1S/C20H23NO3/c1-16(13-20(22)24-15-19-11-7-4-8-12-19)17(2)21(23)14-18-9-5-3-6-10-18/h3-12,17,23H,1,13-15H2,2H3
InChIKeyAAKCEGUYMLQFEV-UHFFFAOYSA-N
XLogP3.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-methyl-3,5-diphenyl-2,3-dihydro-4-isoxazolecarboxylate
CID 4999266
N-(alpha-Acetoxybenzyl)-N-benzylnitrosamine
CID 51084
Benzyl (2S)-2-(dibenzylamino)propanoate
CID 10904467
Benzyl (s)-4-(dibenzylamino)-3-fluorobutanoate
CID 168431981
benzyl N,N-dibenzylisoleucinate
CID 14248329
Benzyl N-Benzylpyrrolidine-3-carboxylate
CID 73553977
Benzyl 3-(dibenzylamino)-2-fluoro-4-methylpentanoate
CID 339684
Benzyl 3-(dibenzylamino)-2-fluorobutanoate
CID 12835776
Benzyl 2-(dibenzylamino)-3-fluorobutanoate
CID 19905134
benzyl (2S,3R)-2-(dibenzylamino)-3-fluorobutanoate
CID 22842816
Benzyl 3-(S)-N,N-dibenzylamino-2-(R)-fluorobutanoate
CID 22842817
Benzyl 3-[benzyl(ethyl)amino]-2-fluoropropanoate
CID 163490071

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate?
The IUPAC name of benzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate (CID 135061022) is benzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate.
What is the SMILES notation for benzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate?
The canonical SMILES for benzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate is C=C(CC(=O)OCc1ccccc1)C(C)N(O)Cc1ccccc1.
What is the InChIKey of benzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate?
The InChIKey is AAKCEGUYMLQFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-16(13-20(22)24-15-19-11-7-4-8-12-19)17(2)21(23)14-18-9-5-3-6-10-18/h3-12,17,23H,1,13-15H2,2H3.
What are the key properties of benzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate?
benzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate has a molecular weight of 325.41 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate is sourced from PubChem (CID 135061022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).