[5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid

C17H25BClNO5 — CID 151136506

IUPAC[5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid
SMILESCc1cc(Cl)cc(B(O)O)c1CC1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C17H25BClNO5/c1-11-7-12(19)8-15(18(22)23)14(11)9-13-10-20(5-6-24-13)16(21)25-17(2,3)4/h7-8,13,22-23H,5-6,9-10H2,1-4H3
InChIKeyMVHSUCKRZFTEFL-UHFFFAOYSA-N
MW369.65 g/mol
LogP1.51
Rot. Bonds3

About [5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid

[5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid (PubChem CID 151136506) has the molecular formula C17H25BClNO5 and a molecular weight of 369.65 g/mol. Its IUPAC name is [5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid
PubChem CID151136506
Molecular FormulaC17H25BClNO5
Molecular Weight369.65 g/mol
Exact Mass369.15
IUPAC Name[5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid
SMILESCc1cc(Cl)cc(B(O)O)c1CC1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C17H25BClNO5/c1-11-7-12(19)8-15(18(22)23)14(11)9-13-10-20(5-6-24-13)16(21)25-17(2,3)4/h7-8,13,22-23H,5-6,9-10H2,1-4H3
InChIKeyMVHSUCKRZFTEFL-UHFFFAOYSA-N
XLogP1.51
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.65
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic 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-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
CID 170961274
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
tert-butyl (2R)-2-[[3-(hydroxymethyl)phenyl]methyl]morpholine-4-carboxylate
CID 67073062
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
tert-butyl 2-[[3-chloro-4-[4-(difluoromethyl)piperidin-1-yl]phenyl]methyl]morpholine-4-carboxylate
CID 176912813
tert-butyl (2R)-2-[(7-bromo-5-chloroindol-1-yl)methyl]morpholine-4-carboxylate
CID 170961643
tert-butyl (2S)-2-ethylmorpholine-4-carboxylate;1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione
CID 123628570
tert-butyl 2-[[3-chloro-2-(2-methyl-1,3-oxazol-5-yl)phenyl]methyl]morpholine-4-carboxylate
CID 171773306
tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 146478797
2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid
CID 174211073
tert-butyl 2-(3-amino-3-oxopropyl)morpholine-4-carboxylate
CID 175429162

Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid?
The IUPAC name of [5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid (CID 151136506) is [5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid is Cc1cc(Cl)cc(B(O)O)c1CC1CN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of [5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid?
The InChIKey is MVHSUCKRZFTEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BClNO5/c1-11-7-12(19)8-15(18(22)23)14(11)9-13-10-20(5-6-24-13)16(21)25-17(2,3)4/h7-8,13,22-23H,5-6,9-10H2,1-4H3.
What are the key properties of [5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid?
[5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid has a molecular weight of 369.65 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 151136506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).