methyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate

C19H36BNO4 — CID 174045918

IUPACmethyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate
SMILESCCC(B1OC(C)(C)C(C)(C)O1)[C@@H](C)N1CCC(CC(=O)OC)CC1
InChIInChI=1S/C19H36BNO4/c1-8-16(20-24-18(3,4)19(5,6)25-20)14(2)21-11-9-15(10-12-21)13-17(22)23-7/h14-16H,8-13H2,1-7H3/t14-,16?/m1/s1
InChIKeySVDIJDSCPRKEBM-IURRXHLWSA-N
MW353.31 g/mol
LogP3.52
Rot. Bonds6

About methyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate

methyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate (PubChem CID 174045918) has the molecular formula C19H36BNO4 and a molecular weight of 353.31 g/mol. Its IUPAC name is methyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate
PubChem CID174045918
Molecular FormulaC19H36BNO4
Molecular Weight353.31 g/mol
Exact Mass353.27
IUPAC Namemethyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate
SMILESCCC(B1OC(C)(C)C(C)(C)O1)[C@@H](C)N1CCC(CC(=O)OC)CC1
InChIInChI=1S/C19H36BNO4/c1-8-16(20-24-18(3,4)19(5,6)25-20)14(2)21-11-9-15(10-12-21)13-17(22)23-7/h14-16H,8-13H2,1-7H3/t14-,16?/m1/s1
InChIKeySVDIJDSCPRKEBM-IURRXHLWSA-N
XLogP3.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1-propan-2-ylazepan-4-yl)acetate
CID 174154196
methyl 2-[1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]acetate
CID 140821319
methane;methyl 2-(1-methylpiperidin-4-yl)acetate
CID 160918320
methyl 2-(1-methylpiperidin-4-yl)acetate;hydrochloride
CID 170913421
methyl 2-(3,3-dimethylcyclobutyl)acetate
CID 15457661
ethane;methyl 2-(1-propylpiperidin-4-yl)acetate
CID 143432640
methyl 2-(1-butylpiperidin-4-yl)acetate
CID 29064272
methyl 2-(1-ethylpyrrolidin-3-yl)acetate
CID 83980600
[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]methanesulfinate
CID 174934092
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
methyl 2-[1-(2-chloroacetyl)piperidin-4-yl]acetate
CID 28748566
methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate
CID 58553185

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate (CID 174045918) is methyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate is CCC(B1OC(C)(C)C(C)(C)O1)[C@@H](C)N1CCC(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate?
The InChIKey is SVDIJDSCPRKEBM-IURRXHLWSA-N. The full InChI is InChI=1S/C19H36BNO4/c1-8-16(20-24-18(3,4)19(5,6)25-20)14(2)21-11-9-15(10-12-21)13-17(22)23-7/h14-16H,8-13H2,1-7H3/t14-,16?/m1/s1.
What are the key properties of methyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate?
methyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate has a molecular weight of 353.31 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-2-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 174045918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).