(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

C19H25BClF2NO5 — CID 174208453

IUPAC(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
SMILESCc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1O[C@@H]1CN(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C19H25BClF2NO5/c1-11-6-12(21)7-14(20-28-17(2,3)18(4,5)29-20)15(11)27-13-8-19(22,23)10-24(9-13)16(25)26/h6-7,13H,8-10H2,1-5H3,(H,25,26)/t13-/m0/s1
InChIKeyIHQSEVGOOMNZLW-ZDUSSCGKSA-N
MW431.67 g/mol
LogP3.71
Rot. Bonds3

About (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

(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 (PubChem CID 174208453) has the molecular formula C19H25BClF2NO5 and a molecular weight of 431.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174208453
Molecular FormulaC19H25BClF2NO5
Molecular Weight431.67 g/mol
Exact Mass431.15
IUPAC Name(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
SMILESCc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1O[C@@H]1CN(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C19H25BClF2NO5/c1-11-6-12(21)7-14(20-28-17(2,3)18(4,5)29-20)15(11)27-13-8-19(22,23)10-24(9-13)16(25)26/h6-7,13H,8-10H2,1-5H3,(H,25,26)/t13-/m0/s1
InChIKeyIHQSEVGOOMNZLW-ZDUSSCGKSA-N
XLogP3.71
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.67
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
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
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3,3-difluoropiperidin-1-yl)methanone
CID 176731327
tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 122200799
tert-butyl 3-[[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 138985898
3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylic acid
CID 134521650
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methoxyazetidin-1-yl)methanone
CID 176731186
(4,4-difluoropiperidin-1-yl)-[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171905793
2,4-dichloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 138987153
7-chloro-2-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-1-one
CID 174238402

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1O[C@@H]1CN(C(=O)O)CC(F)(F)C1.
What is the InChIKey of (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?
The InChIKey is IHQSEVGOOMNZLW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25BClF2NO5/c1-11-6-12(21)7-14(20-28-17(2,3)18(4,5)29-20)15(11)27-13-8-19(22,23)10-24(9-13)16(25)26/h6-7,13H,8-10H2,1-5H3,(H,25,26)/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.67 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174208453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).