CID 174697637

C12H16BNO2 — CID 174697637

IUPAC—
SMILES[B]c1ccc(C(N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C12H16BNO2/c1-12(2,3)16-11(15)10(14)8-4-6-9(13)7-5-8/h4-7,10H,14H2,1-3H3
InChIKeyZXHFSLIUQDXYRN-UHFFFAOYSA-N
MW217.08 g/mol
LogP0.82
Rot. Bonds2

About CID 174697637

CID 174697637 (PubChem CID 174697637) has the molecular formula C12H16BNO2 and a molecular weight of 217.08 g/mol.

Molecular Properties

Compound NameCID 174697637
PubChem CID174697637
Molecular FormulaC12H16BNO2
Molecular Weight217.08 g/mol
Exact Mass217.13
IUPAC Name—
SMILES[B]c1ccc(C(N)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C12H16BNO2/c1-12(2,3)16-11(15)10(14)8-4-6-9(13)7-5-8/h4-7,10H,14H2,1-3H3
InChIKeyZXHFSLIUQDXYRN-UHFFFAOYSA-N
XLogP0.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
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azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
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tert-butyl 2-amino-2-[6-(aminomethyl)-3-pyridinyl]acetate
CID 67463487
ditert-butyl 2-(4-bromophenyl)propanedioate
CID 57352041
[2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoyl]amino]phenyl]carbamic acid
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ditert-butyl 2-[amino-(4-hydroxyphenyl)methyl]propanedioate
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Frequently Asked Questions

What is the IUPAC name of CID 174697637?
The IUPAC name of CID 174697637 (CID 174697637) is not available.
What is the SMILES notation for CID 174697637?
The canonical SMILES for CID 174697637 is [B]c1ccc(C(N)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of CID 174697637?
The InChIKey is ZXHFSLIUQDXYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO2/c1-12(2,3)16-11(15)10(14)8-4-6-9(13)7-5-8/h4-7,10H,14H2,1-3H3.
What are the key properties of CID 174697637?
CID 174697637 has a molecular weight of 217.08 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174697637 is sourced from PubChem (CID 174697637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).