CID 171771046

C11H15BNO5 — CID 171771046

IUPAC—
SMILESCOc1cc(O[B]O)ccc1C[C@](C)(N)C(=O)O
InChIInChI=1S/C11H15BNO5/c1-11(13,10(14)15)6-7-3-4-8(18-12-16)5-9(7)17-2/h3-5,16H,6,13H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyMSCLVZDECFPGPU-NSHDSACASA-N
MW252.06 g/mol
LogP-0.05
Rot. Bonds6

About CID 171771046

CID 171771046 (PubChem CID 171771046) has the molecular formula C11H15BNO5 and a molecular weight of 252.06 g/mol.

Molecular Properties

Compound NameCID 171771046
PubChem CID171771046
Molecular FormulaC11H15BNO5
Molecular Weight252.06 g/mol
Exact Mass252.10
IUPAC Name—
SMILESCOc1cc(O[B]O)ccc1C[C@](C)(N)C(=O)O
InChIInChI=1S/C11H15BNO5/c1-11(13,10(14)15)6-7-3-4-8(18-12-16)5-9(7)17-2/h3-5,16H,6,13H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyMSCLVZDECFPGPU-NSHDSACASA-N
XLogP-0.05
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 171771019
CID 171771032
CID 171771032
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2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
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(2S)-2-amino-3-(6-methoxynaphthalen-2-yl)-2-methylpropanoic acid
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2-[(2,4-dimethoxyphenyl)methyl]-2-methylpropane-1,3-diol
CID 94687748
(2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid
CID 166544630
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CID 175463366
1-(2,4-dimethoxyphenyl)-2-methyl-3-(methylamino)propan-2-ol
CID 112501230
(2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride
CID 141395494

Frequently Asked Questions

What is the IUPAC name of CID 171771046?
The IUPAC name of CID 171771046 (CID 171771046) is not available.
What is the SMILES notation for CID 171771046?
The canonical SMILES for CID 171771046 is COc1cc(O[B]O)ccc1C[C@](C)(N)C(=O)O.
What is the InChIKey of CID 171771046?
The InChIKey is MSCLVZDECFPGPU-NSHDSACASA-N. The full InChI is InChI=1S/C11H15BNO5/c1-11(13,10(14)15)6-7-3-4-8(18-12-16)5-9(7)17-2/h3-5,16H,6,13H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of CID 171771046?
CID 171771046 has a molecular weight of 252.06 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171771046 is sourced from PubChem (CID 171771046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).