tert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate

C11H21B2NO5 — CID 88563100

IUPACtert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate
SMILESCOCC[C@@H](C(=O)OC(C)(C)C)N(B1CO1)B1CO1
InChIInChI=1S/C11H21B2NO5/c1-11(2,3)19-10(15)9(5-6-16-4)14(12-7-17-12)13-8-18-13/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyFAHUPCVDKQBBBA-VIFPVBQESA-N
MW268.91 g/mol
LogP0.15
Rot. Bonds7

About tert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate

tert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate (PubChem CID 88563100) has the molecular formula C11H21B2NO5 and a molecular weight of 268.91 g/mol. Its IUPAC name is tert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate
PubChem CID88563100
Molecular FormulaC11H21B2NO5
Molecular Weight268.91 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate
SMILESCOCC[C@@H](C(=O)OC(C)(C)C)N(B1CO1)B1CO1
InChIInChI=1S/C11H21B2NO5/c1-11(2,3)19-10(15)9(5-6-16-4)14(12-7-17-12)13-8-18-13/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyFAHUPCVDKQBBBA-VIFPVBQESA-N
XLogP0.15
TPSA63.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.91
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-amino-4-methoxybutanoate
CID 170904338
tert-butyl 4-methoxy-2-(trifluoromethylsulfonyloxy)butanoate
CID 118877890
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144
tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate
CID 66337989
tert-butyl 2-[butan-2-yl(2-methoxyethyl)amino]propanoate
CID 64688775
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
tert-butyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(dimethylamino)-7-oxohept-5-enoate
CID 170188445
tert-butyl 2-(3-methoxypropylsulfinyl)propanoate
CID 66337243
tert-butyl 2-[cyclopropyl(ethyl)amino]propanoate
CID 64687370
tert-butyl 2-(1-methoxypropan-2-yloxy)propanoate
CID 66338285
tert-butyl 2-[bis(3-methylbutyl)amino]propanoate
CID 107870355

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate?
The IUPAC name of tert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate (CID 88563100) is tert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate?
The canonical SMILES for tert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate is COCC[C@@H](C(=O)OC(C)(C)C)N(B1CO1)B1CO1.
What is the InChIKey of tert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate?
The InChIKey is FAHUPCVDKQBBBA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21B2NO5/c1-11(2,3)19-10(15)9(5-6-16-4)14(12-7-17-12)13-8-18-13/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate?
tert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate has a molecular weight of 268.91 g/mol, XLogP of 0.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[bis(oxaboriran-2-yl)amino]-4-methoxybutanoate is sourced from PubChem (CID 88563100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).