[8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid

C16H21BN2O4 — CID 150878167

IUPAC[8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid
SMILESCC(C)(C)OC(=O)NCCc1cc(B(O)O)cc2cccnc12
InChIInChI=1S/C16H21BN2O4/c1-16(2,3)23-15(20)19-8-6-12-10-13(17(21)22)9-11-5-4-7-18-14(11)12/h4-5,7,9-10,21-22H,6,8H2,1-3H3,(H,19,20)
InChIKeyKVLFIYGMPAOAFV-UHFFFAOYSA-N
MW316.17 g/mol
LogP0.98
Rot. Bonds4

About [8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid

[8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid (PubChem CID 150878167) has the molecular formula C16H21BN2O4 and a molecular weight of 316.17 g/mol. Its IUPAC name is [8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid.

Molecular Properties

Compound Name[8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid
PubChem CID150878167
Molecular FormulaC16H21BN2O4
Molecular Weight316.17 g/mol
Exact Mass316.16
IUPAC Name[8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid
SMILESCC(C)(C)OC(=O)NCCc1cc(B(O)O)cc2cccnc12
InChIInChI=1S/C16H21BN2O4/c1-16(2,3)23-15(20)19-8-6-12-10-13(17(21)22)9-11-5-4-7-18-14(11)12/h4-5,7,9-10,21-22H,6,8H2,1-3H3,(H,19,20)
InChIKeyKVLFIYGMPAOAFV-UHFFFAOYSA-N
XLogP0.98
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid with MolForge

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Related Compounds

tert-butyl N-[2-(7-methylquinolin-6-yl)ethyl]carbamate
CID 142472999
methyl N-(2-quinolin-8-ylethyl)carbamate
CID 115577084
tert-butyl N-[2-(quinolin-8-ylmethylamino)propyl]carbamate
CID 103390582
tert-butyl N-[2-(3-bromonaphthalen-2-yl)ethyl]carbamate
CID 142472839
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl 3-(quinolin-8-ylmethylamino)propanoate
CID 103700021
tert-butyl N-[2-(4-chloro-3-pyridinyl)ethyl]carbamate
CID 141078611
tert-butyl N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]carbamate
CID 57366772
methyl N-[3-[6-[(R)-amino(methoxy)methyl]quinolin-8-yl]propyl]carbamate
CID 90065169
tert-butyl N-[2-(5,10-dioxopyrido[3,2-g]quinolin-6-yl)ethyl]carbamate
CID 10937100
tert-butyl N-[4-oxo-4-(quinolin-8-ylamino)butyl]carbamate
CID 51217671
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)ethyl]carbamate
CID 10852825

Frequently Asked Questions

What is the IUPAC name of [8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid?
The IUPAC name of [8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid (CID 150878167) is [8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid.
What is the SMILES notation for [8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid?
The canonical SMILES for [8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid is CC(C)(C)OC(=O)NCCc1cc(B(O)O)cc2cccnc12.
What is the InChIKey of [8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid?
The InChIKey is KVLFIYGMPAOAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O4/c1-16(2,3)23-15(20)19-8-6-12-10-13(17(21)22)9-11-5-4-7-18-14(11)12/h4-5,7,9-10,21-22H,6,8H2,1-3H3,(H,19,20).
What are the key properties of [8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid?
[8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid has a molecular weight of 316.17 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-6-yl]boronic acid is sourced from PubChem (CID 150878167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).