benzyl 3-(phenylmethoxyamino)butanoate

C18H21NO3 — CID 13184090

IUPACbenzyl 3-(phenylmethoxyamino)butanoate
SMILESCC(CC(=O)OCc1ccccc1)NOCc1ccccc1
InChIInChI=1S/C18H21NO3/c1-15(19-22-14-17-10-6-3-7-11-17)12-18(20)21-13-16-8-4-2-5-9-16/h2-11,15,19H,12-14H2,1H3
InChIKeyVTIZMENVAFOIEK-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.23
Rot. Bonds8

About benzyl 3-(phenylmethoxyamino)butanoate

benzyl 3-(phenylmethoxyamino)butanoate (PubChem CID 13184090) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is benzyl 3-(phenylmethoxyamino)butanoate.

Molecular Properties

Compound Namebenzyl 3-(phenylmethoxyamino)butanoate
PubChem CID13184090
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namebenzyl 3-(phenylmethoxyamino)butanoate
SMILESCC(CC(=O)OCc1ccccc1)NOCc1ccccc1
InChIInChI=1S/C18H21NO3/c1-15(19-22-14-17-10-6-3-7-11-17)12-18(20)21-13-16-8-4-2-5-9-16/h2-11,15,19H,12-14H2,1H3
InChIKeyVTIZMENVAFOIEK-UHFFFAOYSA-N
XLogP3.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxybutanoate
CID 562226
benzyl 4-amino-3-methylpentanoate
CID 174893438
ethyl (2S)-2-(phenylmethoxyamino)propanoate
CID 100999718
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 3,3,4-trimethylpentanoate
CID 162413973
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
4-phenyl-N-phenylmethoxybutan-2-amine
CID 82709894

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(phenylmethoxyamino)butanoate?
The IUPAC name of benzyl 3-(phenylmethoxyamino)butanoate (CID 13184090) is benzyl 3-(phenylmethoxyamino)butanoate.
What is the SMILES notation for benzyl 3-(phenylmethoxyamino)butanoate?
The canonical SMILES for benzyl 3-(phenylmethoxyamino)butanoate is CC(CC(=O)OCc1ccccc1)NOCc1ccccc1.
What is the InChIKey of benzyl 3-(phenylmethoxyamino)butanoate?
The InChIKey is VTIZMENVAFOIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-15(19-22-14-17-10-6-3-7-11-17)12-18(20)21-13-16-8-4-2-5-9-16/h2-11,15,19H,12-14H2,1H3.
What are the key properties of benzyl 3-(phenylmethoxyamino)butanoate?
benzyl 3-(phenylmethoxyamino)butanoate has a molecular weight of 299.37 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(phenylmethoxyamino)butanoate is sourced from PubChem (CID 13184090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).