benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid

C14H18ClNO5 — CID 130277259

IUPACbenzyl 5-amino-4-oxopentanoate;2-chloroacetic acid
SMILESNCC(=O)CCC(=O)OCc1ccccc1.O=C(O)CCl
InChIInChI=1S/C12H15NO3.C2H3ClO2/c13-8-11(14)6-7-12(15)16-9-10-4-2-1-3-5-10;3-1-2(4)5/h1-5H,6-9,13H2;1H2,(H,4,5)
InChIKeyCQWDNXKOVIIZOY-UHFFFAOYSA-N
MW315.75 g/mol
LogP1.35
Rot. Bonds7

About benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid

benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid (PubChem CID 130277259) has the molecular formula C14H18ClNO5 and a molecular weight of 315.75 g/mol. Its IUPAC name is benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid.

Molecular Properties

Compound Namebenzyl 5-amino-4-oxopentanoate;2-chloroacetic acid
PubChem CID130277259
Molecular FormulaC14H18ClNO5
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Namebenzyl 5-amino-4-oxopentanoate;2-chloroacetic acid
SMILESNCC(=O)CCC(=O)OCc1ccccc1.O=C(O)CCl
InChIInChI=1S/C12H15NO3.C2H3ClO2/c13-8-11(14)6-7-12(15)16-9-10-4-2-1-3-5-10;3-1-2(4)5/h1-5H,6-9,13H2;1H2,(H,4,5)
InChIKeyCQWDNXKOVIIZOY-UHFFFAOYSA-N
XLogP1.35
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-chloro-4-oxopentanoate
CID 150288604
2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate
CID 130277295
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 2-chloroacetate
CID 8786
benzyl 6-chloro-5-oxohexanoate
CID 170561744
1-O-benzyl 4-O-carbonochloridoyl butanedioate
CID 151626618
benzyl 4-oxoheptanoate
CID 172815327
benzyl 2-aminoacetate
CID 122130027
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 2-aminoacetate;hydrochloride
CID 11701227
benzyl 4-oxo-5-(4-phenylphenyl)pentanoate
CID 167054854
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553

Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid?
The IUPAC name of benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid (CID 130277259) is benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid.
What is the SMILES notation for benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid?
The canonical SMILES for benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid is NCC(=O)CCC(=O)OCc1ccccc1.O=C(O)CCl.
What is the InChIKey of benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid?
The InChIKey is CQWDNXKOVIIZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.C2H3ClO2/c13-8-11(14)6-7-12(15)16-9-10-4-2-1-3-5-10;3-1-2(4)5/h1-5H,6-9,13H2;1H2,(H,4,5).
What are the key properties of benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid?
benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid has a molecular weight of 315.75 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid is sourced from PubChem (CID 130277259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).