CID 164562081

C12H16BNO2 — CID 164562081

IUPAC—
SMILES[B]c1ccc(NC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C12H16BNO2/c1-8-7-9(5-6-10(8)13)14-11(15)16-12(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyOUOXRSZUTFNRLU-UHFFFAOYSA-N
MW217.08 g/mol
LogP2.14
Rot. Bonds1

About CID 164562081

CID 164562081 (PubChem CID 164562081) has the molecular formula C12H16BNO2 and a molecular weight of 217.08 g/mol.

Molecular Properties

Compound NameCID 164562081
PubChem CID164562081
Molecular FormulaC12H16BNO2
Molecular Weight217.08 g/mol
Exact Mass217.13
IUPAC Name—
SMILES[B]c1ccc(NC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C12H16BNO2/c1-8-7-9(5-6-10(8)13)14-11(15)16-12(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyOUOXRSZUTFNRLU-UHFFFAOYSA-N
XLogP2.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
CID 87119211
tert-butyl N-(1,3-dimethylindol-5-yl)carbamate
CID 90162227
tert-butyl N-(3-isocyanato-4-methylphenyl)carbamate
CID 71331875
tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158687232
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611

Frequently Asked Questions

What is the IUPAC name of CID 164562081?
The IUPAC name of CID 164562081 (CID 164562081) is not available.
What is the SMILES notation for CID 164562081?
The canonical SMILES for CID 164562081 is [B]c1ccc(NC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of CID 164562081?
The InChIKey is OUOXRSZUTFNRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO2/c1-8-7-9(5-6-10(8)13)14-11(15)16-12(2,3)4/h5-7H,1-4H3,(H,14,15).
What are the key properties of CID 164562081?
CID 164562081 has a molecular weight of 217.08 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164562081 is sourced from PubChem (CID 164562081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).