(4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide

C12H24BN3O4 — CID 140658602

IUPAC(4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide
SMILESCCCCNB1O[C@H](C(=O)N(C)C)[C@@H](C(=O)N(C)C)O1
InChIInChI=1S/C12H24BN3O4/c1-6-7-8-14-13-19-9(11(17)15(2)3)10(20-13)12(18)16(4)5/h9-10,14H,6-8H2,1-5H3/t9-,10-/m0/s1
InChIKeyXIWBFAKXRYHDGH-UWVGGRQHSA-N
MW285.15 g/mol
LogP-0.68
Rot. Bonds6

About (4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide

(4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide (PubChem CID 140658602) has the molecular formula C12H24BN3O4 and a molecular weight of 285.15 g/mol. Its IUPAC name is (4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide.

Molecular Properties

Compound Name(4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide
PubChem CID140658602
Molecular FormulaC12H24BN3O4
Molecular Weight285.15 g/mol
Exact Mass285.19
IUPAC Name(4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide
SMILESCCCCNB1O[C@H](C(=O)N(C)C)[C@@H](C(=O)N(C)C)O1
InChIInChI=1S/C12H24BN3O4/c1-6-7-8-14-13-19-9(11(17)15(2)3)10(20-13)12(18)16(4)5/h9-10,14H,6-8H2,1-5H3/t9-,10-/m0/s1
InChIKeyXIWBFAKXRYHDGH-UWVGGRQHSA-N
XLogP-0.68
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide?
The IUPAC name of (4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide (CID 140658602) is (4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide.
What is the SMILES notation for (4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide?
The canonical SMILES for (4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide is CCCCNB1O[C@H](C(=O)N(C)C)[C@@H](C(=O)N(C)C)O1.
What is the InChIKey of (4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide?
The InChIKey is XIWBFAKXRYHDGH-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H24BN3O4/c1-6-7-8-14-13-19-9(11(17)15(2)3)10(20-13)12(18)16(4)5/h9-10,14H,6-8H2,1-5H3/t9-,10-/m0/s1.
What are the key properties of (4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide?
(4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide has a molecular weight of 285.15 g/mol, XLogP of -0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(butylamino)-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide is sourced from PubChem (CID 140658602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).