tert-butyl (E,3R)-3-(benzylamino)hex-4-enoate

C17H25NO2 — CID 11737449

IUPACtert-butyl (E,3R)-3-(benzylamino)hex-4-enoate
SMILESC/C=C/[C@@H](CC(=O)OC(C)(C)C)NCc1ccccc1
InChIInChI=1S/C17H25NO2/c1-5-9-15(12-16(19)20-17(2,3)4)18-13-14-10-7-6-8-11-14/h5-11,15,18H,12-13H2,1-4H3/b9-5+/t15-/m0/s1
InChIKeyCIHAJTJAJDCGHL-BOSPYUDASA-N
MW275.39 g/mol
LogP3.45
Rot. Bonds6

About tert-butyl (E,3R)-3-(benzylamino)hex-4-enoate

tert-butyl (E,3R)-3-(benzylamino)hex-4-enoate (PubChem CID 11737449) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl (E,3R)-3-(benzylamino)hex-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,3R)-3-(benzylamino)hex-4-enoate
PubChem CID11737449
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametert-butyl (E,3R)-3-(benzylamino)hex-4-enoate
SMILESC/C=C/[C@@H](CC(=O)OC(C)(C)C)NCc1ccccc1
InChIInChI=1S/C17H25NO2/c1-5-9-15(12-16(19)20-17(2,3)4)18-13-14-10-7-6-8-11-14/h5-11,15,18H,12-13H2,1-4H3/b9-5+/t15-/m0/s1
InChIKeyCIHAJTJAJDCGHL-BOSPYUDASA-N
XLogP3.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(Phenylmethyl)-beta-alanine ethyl ester
CID 90196
N-Benzyl-beta-alanine
CID 225173
Methyl 3-(N-benzylamino)propionate
CID 423871
ethyl N-(4-fluorobenzyl)-beta-alaninate
CID 16193427
Tert-butyl 3-amino-3-phenylpropanoate
CID 14557402
Methyl 2-(benzylamino)propanoate
CID 426249
Ethyl 5-(benzylamino)pentanoate hydrochloride
CID 6602878
3-[(2-Methylpropyl)amino]-3-phenylpropanoic acid
CID 4916334
2-Methyl-3-(1-phenylethylamino)propanoic acid
CID 2826778
3-[Benzyl-(2-ethoxycarbonyl-ethyl)-amino]-propionic acid ethyl ester
CID 81354
Methyl 3-(benzylamino)-2-methylpropanoate
CID 97781
2-(Benzylamino)-3-methylbutanoic acid
CID 98172

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3R)-3-(benzylamino)hex-4-enoate?
The IUPAC name of tert-butyl (E,3R)-3-(benzylamino)hex-4-enoate (CID 11737449) is tert-butyl (E,3R)-3-(benzylamino)hex-4-enoate.
What is the SMILES notation for tert-butyl (E,3R)-3-(benzylamino)hex-4-enoate?
The canonical SMILES for tert-butyl (E,3R)-3-(benzylamino)hex-4-enoate is C/C=C/[C@@H](CC(=O)OC(C)(C)C)NCc1ccccc1.
What is the InChIKey of tert-butyl (E,3R)-3-(benzylamino)hex-4-enoate?
The InChIKey is CIHAJTJAJDCGHL-BOSPYUDASA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-9-15(12-16(19)20-17(2,3)4)18-13-14-10-7-6-8-11-14/h5-11,15,18H,12-13H2,1-4H3/b9-5+/t15-/m0/s1.
What are the key properties of tert-butyl (E,3R)-3-(benzylamino)hex-4-enoate?
tert-butyl (E,3R)-3-(benzylamino)hex-4-enoate has a molecular weight of 275.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3R)-3-(benzylamino)hex-4-enoate is sourced from PubChem (CID 11737449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).