CID 168977146

C13H16BNO5 — CID 168977146

IUPAC—
SMILES[B]c1ccc(NC(=O)OC(C)(C)C)c(C(=O)O)c1OC
InChIInChI=1S/C13H16BNO5/c1-13(2,3)20-12(18)15-8-6-5-7(14)10(19-4)9(8)11(16)17/h5-6H,1-4H3,(H,15,18)(H,16,17)
InChIKeyNQMCJFITPKFMOZ-UHFFFAOYSA-N
MW277.08 g/mol
LogP1.53
Rot. Bonds3

About CID 168977146

CID 168977146 (PubChem CID 168977146) has the molecular formula C13H16BNO5 and a molecular weight of 277.08 g/mol.

Molecular Properties

Compound NameCID 168977146
PubChem CID168977146
Molecular FormulaC13H16BNO5
Molecular Weight277.08 g/mol
Exact Mass277.11
IUPAC Name—
SMILES[B]c1ccc(NC(=O)OC(C)(C)C)c(C(=O)O)c1OC
InChIInChI=1S/C13H16BNO5/c1-13(2,3)20-12(18)15-8-6-5-7(14)10(19-4)9(8)11(16)17/h5-6H,1-4H3,(H,15,18)(H,16,17)
InChIKeyNQMCJFITPKFMOZ-UHFFFAOYSA-N
XLogP1.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.08
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 130755266
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl N-[5-tert-butyl-3-[5-tert-butyl-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methoxyphenyl]carbamate
CID 102391021
2,4-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybenzoic acid
CID 23130265
2-amino-2-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117477516
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
7b-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1a,2-dihydro-1H-cyclopropa[c]chromene-4-carboxylic acid
CID 90071843
tert-butyl N-(4-methoxy-2-methyl-2,3-dihydro-1H-indol-5-yl)carbamate
CID 117274565
CID 164562081
CID 164562081
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 68785692
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485

Frequently Asked Questions

What is the IUPAC name of CID 168977146?
The IUPAC name of CID 168977146 (CID 168977146) is not available.
What is the SMILES notation for CID 168977146?
The canonical SMILES for CID 168977146 is [B]c1ccc(NC(=O)OC(C)(C)C)c(C(=O)O)c1OC.
What is the InChIKey of CID 168977146?
The InChIKey is NQMCJFITPKFMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO5/c1-13(2,3)20-12(18)15-8-6-5-7(14)10(19-4)9(8)11(16)17/h5-6H,1-4H3,(H,15,18)(H,16,17).
What are the key properties of CID 168977146?
CID 168977146 has a molecular weight of 277.08 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168977146 is sourced from PubChem (CID 168977146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).