[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid

C15H22BN3O5 — CID 140853861

IUPAC[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(B(O)O)ccn2)C1
InChIInChI=1S/C15H22BN3O5/c1-15(2,3)24-14(21)19-7-5-10(9-19)13(20)18-12-8-11(16(22)23)4-6-17-12/h4,6,8,10,22-23H,5,7,9H2,1-3H3,(H,17,18,20)/t10-/m0/s1
InChIKeyLZIODIAEWLNELG-JTQLQIEISA-N
MW335.17 g/mol
LogP-0.04
Rot. Bonds3

About [2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid

[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid (PubChem CID 140853861) has the molecular formula C15H22BN3O5 and a molecular weight of 335.17 g/mol. Its IUPAC name is [2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid.

Molecular Properties

Compound Name[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid
PubChem CID140853861
Molecular FormulaC15H22BN3O5
Molecular Weight335.17 g/mol
Exact Mass335.17
IUPAC Name[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(B(O)O)ccn2)C1
InChIInChI=1S/C15H22BN3O5/c1-15(2,3)24-14(21)19-7-5-10(9-19)13(20)18-12-8-11(16(22)23)4-6-17-12/h4,6,8,10,22-23H,5,7,9H2,1-3H3,(H,17,18,20)/t10-/m0/s1
InChIKeyLZIODIAEWLNELG-JTQLQIEISA-N
XLogP-0.04
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid?
The IUPAC name of [2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid (CID 140853861) is [2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid.
What is the SMILES notation for [2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid?
The canonical SMILES for [2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid is CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(B(O)O)ccn2)C1.
What is the InChIKey of [2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid?
The InChIKey is LZIODIAEWLNELG-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22BN3O5/c1-15(2,3)24-14(21)19-7-5-10(9-19)13(20)18-12-8-11(16(22)23)4-6-17-12/h4,6,8,10,22-23H,5,7,9H2,1-3H3,(H,17,18,20)/t10-/m0/s1.
What are the key properties of [2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid?
[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid has a molecular weight of 335.17 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid is sourced from PubChem (CID 140853861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).