tert-butyl 3-(phenylmethoxyamino)propanoate

C14H21NO3 — CID 73333511

IUPACtert-butyl 3-(phenylmethoxyamino)propanoate
SMILESCC(C)(C)OC(=O)CCNOCc1ccccc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(16)9-10-15-17-11-12-7-5-4-6-8-12/h4-8,15H,9-11H2,1-3H3
InChIKeyICNPJEDSXYKHOC-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.44
Rot. Bonds6

About tert-butyl 3-(phenylmethoxyamino)propanoate

tert-butyl 3-(phenylmethoxyamino)propanoate (PubChem CID 73333511) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 3-(phenylmethoxyamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(phenylmethoxyamino)propanoate
PubChem CID73333511
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl 3-(phenylmethoxyamino)propanoate
SMILESCC(C)(C)OC(=O)CCNOCc1ccccc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(16)9-10-15-17-11-12-7-5-4-6-8-12/h4-8,15H,9-11H2,1-3H3
InChIKeyICNPJEDSXYKHOC-UHFFFAOYSA-N
XLogP2.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Benzyloxy)(ethyl)amine
CID 251744
(Benzyloxy)(propyl)amine
CID 15366667
(Benzyloxy)(butyl)amine
CID 18361386
Benzyl 3-aminopropanoate hydrochloride
CID 19434764
Benzyl 3-aminopropanoate
CID 1116164
Benzyl 3-(methylamino)propanoate hydrochloride
CID 69355610
Benzyl 2-(hydroxyamino)acetate
CID 321244
Glycine, N-(phenylmethoxy)-
CID 322231
methyl (3R)-4,4,4-trifluoro-3-(phenylmethoxyamino)butanoate
CID 176430921
Benzyl 3-(phenylmethoxyamino)propanoate
CID 323519
Ethyl 3-methyl-2-(phenylmethoxyamino)butanoate
CID 10606616
Ethyl 3-methoxy-2-(phenylmethoxyamino)propanoate
CID 10800857

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(phenylmethoxyamino)propanoate?
The IUPAC name of tert-butyl 3-(phenylmethoxyamino)propanoate (CID 73333511) is tert-butyl 3-(phenylmethoxyamino)propanoate.
What is the SMILES notation for tert-butyl 3-(phenylmethoxyamino)propanoate?
The canonical SMILES for tert-butyl 3-(phenylmethoxyamino)propanoate is CC(C)(C)OC(=O)CCNOCc1ccccc1.
What is the InChIKey of tert-butyl 3-(phenylmethoxyamino)propanoate?
The InChIKey is ICNPJEDSXYKHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)18-13(16)9-10-15-17-11-12-7-5-4-6-8-12/h4-8,15H,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-(phenylmethoxyamino)propanoate?
tert-butyl 3-(phenylmethoxyamino)propanoate has a molecular weight of 251.33 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(phenylmethoxyamino)propanoate is sourced from PubChem (CID 73333511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).