[3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid

C12H18BClN2O4 — CID 150875180

IUPAC[3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid
SMILESCCN(C(=O)OC(C)(C)C)c1nccc(B(O)O)c1Cl
InChIInChI=1S/C12H18BClN2O4/c1-5-16(11(17)20-12(2,3)4)10-9(14)8(13(18)19)6-7-15-10/h6-7,18-19H,5H2,1-4H3
InChIKeyKUVVKBPQJADPCQ-UHFFFAOYSA-N
MW300.55 g/mol
LogP1.18
Rot. Bonds3

About [3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid

[3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid (PubChem CID 150875180) has the molecular formula C12H18BClN2O4 and a molecular weight of 300.55 g/mol. Its IUPAC name is [3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid.

Molecular Properties

Compound Name[3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid
PubChem CID150875180
Molecular FormulaC12H18BClN2O4
Molecular Weight300.55 g/mol
Exact Mass300.10
IUPAC Name[3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid
SMILESCCN(C(=O)OC(C)(C)C)c1nccc(B(O)O)c1Cl
InChIInChI=1S/C12H18BClN2O4/c1-5-16(11(17)20-12(2,3)4)10-9(14)8(13(18)19)6-7-15-10/h6-7,18-19H,5H2,1-4H3
InChIKeyKUVVKBPQJADPCQ-UHFFFAOYSA-N
XLogP1.18
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.55
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid?
The IUPAC name of [3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid (CID 150875180) is [3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid.
What is the SMILES notation for [3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid?
The canonical SMILES for [3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid is CCN(C(=O)OC(C)(C)C)c1nccc(B(O)O)c1Cl.
What is the InChIKey of [3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid?
The InChIKey is KUVVKBPQJADPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BClN2O4/c1-5-16(11(17)20-12(2,3)4)10-9(14)8(13(18)19)6-7-15-10/h6-7,18-19H,5H2,1-4H3.
What are the key properties of [3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid?
[3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid has a molecular weight of 300.55 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid is sourced from PubChem (CID 150875180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).