tert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate

C18H25NO3 — CID 11088006

IUPACtert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate
SMILESCC(C)C(C#CC(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C18H25NO3/c1-14(2)16(11-12-17(20)22-18(3,4)5)19(21)13-15-9-7-6-8-10-15/h6-10,14,16,21H,13H2,1-5H3
InChIKeyBJVSGVBBSTWYGX-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate

tert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate (PubChem CID 11088006) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate.

Molecular Properties

Compound Nametert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate
PubChem CID11088006
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate
SMILESCC(C)C(C#CC(=O)OC(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C18H25NO3/c1-14(2)16(11-12-17(20)22-18(3,4)5)19(21)13-15-9-7-6-8-10-15/h6-10,14,16,21H,13H2,1-5H3
InChIKeyBJVSGVBBSTWYGX-UHFFFAOYSA-N
XLogP3.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[Benzyl(isopropyl)amino]-2-methyl-3-pentyn-2-ol
CID 615402
N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine
CID 15546573
(Dibenzylamino) acetate
CID 17798482
tert-butyl (E,3R)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]hex-4-enoate
CID 10980402
tert-butyl (E,3S)-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]-2-prop-2-enylhex-4-enoate
CID 11176148
tert-butyl N-hydroxy-N-(1-phenylprop-2-enyl)carbamate
CID 11334175
tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate
CID 11731844
Methyl 4-[benzyl(hydroxy)amino]hex-2-ynoate
CID 12041301
Ethyl 4-[benzyl(hydroxy)amino]pent-2-ynoate
CID 15339213
Ethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate
CID 15339214
Tert-butyl 4-[benzyl(hydroxy)amino]hex-2-ynoate
CID 15339215
Ethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate
CID 15339216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate?
The IUPAC name of tert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate (CID 11088006) is tert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate.
What is the SMILES notation for tert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate?
The canonical SMILES for tert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate is CC(C)C(C#CC(=O)OC(C)(C)C)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate?
The InChIKey is BJVSGVBBSTWYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-14(2)16(11-12-17(20)22-18(3,4)5)19(21)13-15-9-7-6-8-10-15/h6-10,14,16,21H,13H2,1-5H3.
What are the key properties of tert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate?
tert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate has a molecular weight of 303.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate is sourced from PubChem (CID 11088006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).