2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid

C19H27BClNO5 — CID 174211073

IUPAC2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid
SMILESCc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1CC1CN(C(=O)O)CCO1
InChIInChI=1S/C19H27BClNO5/c1-12-8-13(21)9-16(20-26-18(2,3)19(4,5)27-20)15(12)10-14-11-22(17(23)24)6-7-25-14/h8-9,14H,6-7,10-11H2,1-5H3,(H,23,24)
InChIKeyFQMJMQZOTMTTLQ-UHFFFAOYSA-N
MW395.69 g/mol
LogP2.87
Rot. Bonds3

About 2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid

2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid (PubChem CID 174211073) has the molecular formula C19H27BClNO5 and a molecular weight of 395.69 g/mol. Its IUPAC name is 2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid
PubChem CID174211073
Molecular FormulaC19H27BClNO5
Molecular Weight395.69 g/mol
Exact Mass395.17
IUPAC Name2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid
SMILESCc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1CC1CN(C(=O)O)CCO1
InChIInChI=1S/C19H27BClNO5/c1-12-8-13(21)9-16(20-26-18(2,3)19(4,5)27-20)15(12)10-14-11-22(17(23)24)6-7-25-14/h8-9,14H,6-7,10-11H2,1-5H3,(H,23,24)
InChIKeyFQMJMQZOTMTTLQ-UHFFFAOYSA-N
XLogP2.87
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.69
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S)-2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylmorpholine-4-carboxylic acid
CID 174212964
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
(5S)-5-[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3,3-difluoropiperidine-1-carboxylic acid
CID 174208453
[5-chloro-3-methyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]methyl]phenyl]boronic acid
CID 151136506
tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate
CID 170961507
(2R)-2-[(4-chloro-2-methylanilino)methyl]morpholine-4-carboxylic acid
CID 174210432
2-ethylmorpholine-4-carboxylic acid
CID 121455686
tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
CID 171773376
(2S)-2-[[2-(4-amino-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769611
(2R)-2-(methylaminomethyl)morpholine-4-carboxylic acid
CID 138694205
[2-(chloromethyl)morpholin-4-yl]-(4-fluoro-3-methylphenyl)methanone
CID 81210108
(2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769617

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of 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) is 2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid is Cc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1CC1CN(C(=O)O)CCO1.
What is the InChIKey of 2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid?
The InChIKey is FQMJMQZOTMTTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BClNO5/c1-12-8-13(21)9-16(20-26-18(2,3)19(4,5)27-20)15(12)10-14-11-22(17(23)24)6-7-25-14/h8-9,14H,6-7,10-11H2,1-5H3,(H,23,24).
What are the key properties of 2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid?
2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid has a molecular weight of 395.69 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 174211073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).