(3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione

C20H27BN2O3 — CID 59884484

IUPAC(3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione
SMILESCC(=O)[C@H](C)CC(=O)[C@@H]1CCB2CC[C@@](N)(Cc3ccccc3)C(=O)N21
InChIInChI=1S/C20H27BN2O3/c1-14(15(2)24)12-18(25)17-8-10-21-11-9-20(22,19(26)23(17)21)13-16-6-4-3-5-7-16/h3-7,14,17H,8-13,22H2,1-2H3/t14-,17+,20-/m1/s1
InChIKeyDQGXYHSXVXBPID-CFLQYTFWSA-N
MW354.26 g/mol
LogP2.11
Rot. Bonds6

About (3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione

(3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione (PubChem CID 59884484) has the molecular formula C20H27BN2O3 and a molecular weight of 354.26 g/mol. Its IUPAC name is (3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione.

Molecular Properties

Compound Name(3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione
PubChem CID59884484
Molecular FormulaC20H27BN2O3
Molecular Weight354.26 g/mol
Exact Mass354.21
IUPAC Name(3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione
SMILESCC(=O)[C@H](C)CC(=O)[C@@H]1CCB2CC[C@@](N)(Cc3ccccc3)C(=O)N21
InChIInChI=1S/C20H27BN2O3/c1-14(15(2)24)12-18(25)17-8-10-21-11-9-20(22,19(26)23(17)21)13-16-6-4-3-5-7-16/h3-7,14,17H,8-13,22H2,1-2H3/t14-,17+,20-/m1/s1
InChIKeyDQGXYHSXVXBPID-CFLQYTFWSA-N
XLogP2.11
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione with MolForge

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Related Compounds

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CID 6992199
CID 11280887
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CID 11326885
CID 11326885
CID 11440194
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CID 45263221
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CID 53325387
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CID 155544252
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CID 145958430

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione?
The IUPAC name of (3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione (CID 59884484) is (3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione.
What is the SMILES notation for (3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione?
The canonical SMILES for (3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione is CC(=O)[C@H](C)CC(=O)[C@@H]1CCB2CC[C@@](N)(Cc3ccccc3)C(=O)N21.
What is the InChIKey of (3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione?
The InChIKey is DQGXYHSXVXBPID-CFLQYTFWSA-N. The full InChI is InChI=1S/C20H27BN2O3/c1-14(15(2)24)12-18(25)17-8-10-21-11-9-20(22,19(26)23(17)21)13-16-6-4-3-5-7-16/h3-7,14,17H,8-13,22H2,1-2H3/t14-,17+,20-/m1/s1.
What are the key properties of (3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione?
(3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione has a molecular weight of 354.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3S,6R)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinin-3-yl]-3-methylpentane-1,4-dione is sourced from PubChem (CID 59884484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).