(2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid

C18H26BNO5 — CID 174054978

IUPAC(2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CO1
InChIInChI=1S/C18H26BNO5/c1-12-10-20(16(21)22)15(11-23-12)13-6-8-14(9-7-13)19-24-17(2,3)18(4,5)25-19/h6-9,12,15H,10-11H2,1-5H3,(H,21,22)/t12-,15-/m0/s1
InChIKeyYTFFFCRHDBXSGL-WFASDCNBSA-N
MW347.22 g/mol
LogP2.43
Rot. Bonds2

About (2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid

(2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid (PubChem CID 174054978) has the molecular formula C18H26BNO5 and a molecular weight of 347.22 g/mol. Its IUPAC name is (2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
PubChem CID174054978
Molecular FormulaC18H26BNO5
Molecular Weight347.22 g/mol
Exact Mass347.19
IUPAC Name(2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CO1
InChIInChI=1S/C18H26BNO5/c1-12-10-20(16(21)22)15(11-23-12)13-6-8-14(9-7-13)19-24-17(2,3)18(4,5)25-19/h6-9,12,15H,10-11H2,1-5H3,(H,21,22)/t12-,15-/m0/s1
InChIKeyYTFFFCRHDBXSGL-WFASDCNBSA-N
XLogP2.43
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic 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

Tert-butyl 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine-4-carboxylate
CID 58097877
4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}morpholine
CID 68572493
tert-butyl N-{2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 123306848
(2S,3S)-1-t-Butyloxycarbonyl-3-hydroxy-2-phenylpiperidine
CID 10901890
tert-Butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11140388
(5S)-N-tert-Butyloxycarbonyl-3,4,5,6-tetrahydro-5-phenyl-4(H)-1,4-oxazin-2-one
CID 10945746
4-(1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl)morpholine hydrochloride
CID 75487668
tert-butyl (2S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11300376
(2S,3R)-1-tert-Butoxycarbonyl-3-(3-hydroxypropyn-1-yl)-2-phenylpiperidin-3-ol
CID 11301992
(5R,6S)-7-(tert-Butoxycarbonyl)-6-phenyl-7-aza-1-oxa-spiro[4.5]dec-3-ene
CID 11404273
tert-Butyl (2R,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 11701834
tert-butyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 11289426

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid (CID 174054978) is (2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid is C[C@H]1CN(C(=O)O)[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CO1.
What is the InChIKey of (2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid?
The InChIKey is YTFFFCRHDBXSGL-WFASDCNBSA-N. The full InChI is InChI=1S/C18H26BNO5/c1-12-10-20(16(21)22)15(11-23-12)13-6-8-14(9-7-13)19-24-17(2,3)18(4,5)25-19/h6-9,12,15H,10-11H2,1-5H3,(H,21,22)/t12-,15-/m0/s1.
What are the key properties of (2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid?
(2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid has a molecular weight of 347.22 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 174054978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).