(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid

C17H32BNO5 — CID 91828065

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid
SMILESCC(C)(C)OC(=O)NC1CC=C(B(O)OC(C)(C)C(C)(C)O)CC1
InChIInChI=1S/C17H32BNO5/c1-15(2,3)23-14(20)19-13-10-8-12(9-11-13)18(22)24-17(6,7)16(4,5)21/h8,13,21-22H,9-11H2,1-7H3,(H,19,20)
InChIKeyXVWLEGPROAMHFM-UHFFFAOYSA-N
MW341.26 g/mol
LogP2.58
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid (PubChem CID 91828065) has the molecular formula C17H32BNO5 and a molecular weight of 341.26 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid
PubChem CID91828065
Molecular FormulaC17H32BNO5
Molecular Weight341.26 g/mol
Exact Mass341.24
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid
SMILESCC(C)(C)OC(=O)NC1CC=C(B(O)OC(C)(C)C(C)(C)O)CC1
InChIInChI=1S/C17H32BNO5/c1-15(2,3)23-14(20)19-13-10-8-12(9-11-13)18(22)24-17(6,7)16(4,5)21/h8,13,21-22H,9-11H2,1-7H3,(H,19,20)
InChIKeyXVWLEGPROAMHFM-UHFFFAOYSA-N
XLogP2.58
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl]boronic acid
CID 167739628
tert-butyl N-[4-(5-bromo-1,3,4-thiadiazol-2-yl)cyclohex-3-en-1-yl]carbamate
CID 146393483
tert-butyl N-(4-methylidenecycloheptyl)carbamate
CID 167064848
tert-butyl N-[(1R)-3-(difluoromethylidene)cyclohexyl]carbamate
CID 171829556
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230
tert-butyl N-[4-(6-oxo-1H-pyrimidin-4-yl)cyclohex-3-en-1-yl]carbamate
CID 167436725
tert-butyl N-(7-methyl-3-bicyclo[4.1.0]hept-1(6)-enyl)carbamate
CID 158695035
tert-butyl N-(3-ethylidenecyclopentyl)carbamate
CID 174757466
tert-butyl N-(1-tert-butylazetidin-3-yl)carbamate
CID 89460397
tert-butyl N-(6-methylidenepiperidin-3-yl)carbamate
CID 134551040
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentylidene]acetic acid
CID 175325953

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid (CID 91828065) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid is CC(C)(C)OC(=O)NC1CC=C(B(O)OC(C)(C)C(C)(C)O)CC1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid?
The InChIKey is XVWLEGPROAMHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32BNO5/c1-15(2,3)23-14(20)19-13-10-8-12(9-11-13)18(22)24-17(6,7)16(4,5)21/h8,13,21-22H,9-11H2,1-7H3,(H,19,20).
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid has a molecular weight of 341.26 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl]borinic acid is sourced from PubChem (CID 91828065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).