benzyl 4-acetyloxy-4-aminobutanoate

C13H17NO4 — CID 138751106

IUPACbenzyl 4-acetyloxy-4-aminobutanoate
SMILESCC(=O)OC(N)CCC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-10(15)18-12(14)7-8-13(16)17-9-11-5-3-2-4-6-11/h2-6,12H,7-9,14H2,1H3
InChIKeySYPDLILYDMKIEI-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.36
Rot. Bonds6

About benzyl 4-acetyloxy-4-aminobutanoate

benzyl 4-acetyloxy-4-aminobutanoate (PubChem CID 138751106) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is benzyl 4-acetyloxy-4-aminobutanoate.

Molecular Properties

Compound Namebenzyl 4-acetyloxy-4-aminobutanoate
PubChem CID138751106
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namebenzyl 4-acetyloxy-4-aminobutanoate
SMILESCC(=O)OC(N)CCC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c1-10(15)18-12(14)7-8-13(16)17-9-11-5-3-2-4-6-11/h2-6,12H,7-9,14H2,1H3
InChIKeySYPDLILYDMKIEI-UHFFFAOYSA-N
XLogP1.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl (4S)-4-fluoropentanoate
CID 162416936
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
benzyl 4-amino-5-oxooctanoate
CID 123170480
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
benzyl (4S)-4-amino-5-phenylmethoxypentanoate
CID 146536432
4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate
CID 129012963
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of benzyl 4-acetyloxy-4-aminobutanoate?
The IUPAC name of benzyl 4-acetyloxy-4-aminobutanoate (CID 138751106) is benzyl 4-acetyloxy-4-aminobutanoate.
What is the SMILES notation for benzyl 4-acetyloxy-4-aminobutanoate?
The canonical SMILES for benzyl 4-acetyloxy-4-aminobutanoate is CC(=O)OC(N)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-acetyloxy-4-aminobutanoate?
The InChIKey is SYPDLILYDMKIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-10(15)18-12(14)7-8-13(16)17-9-11-5-3-2-4-6-11/h2-6,12H,7-9,14H2,1H3.
What are the key properties of benzyl 4-acetyloxy-4-aminobutanoate?
benzyl 4-acetyloxy-4-aminobutanoate has a molecular weight of 251.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-acetyloxy-4-aminobutanoate is sourced from PubChem (CID 138751106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).