(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

C20H29BClNO5 — CID 174212964

IUPAC(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
SMILESCc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1CC1CN(C(=O)O)C[C@H](C)O1
InChIInChI=1S/C20H29BClNO5/c1-12-7-14(22)8-17(21-27-19(3,4)20(5,6)28-21)16(12)9-15-11-23(18(24)25)10-13(2)26-15/h7-8,13,15H,9-11H2,1-6H3,(H,24,25)/t13-,15?/m0/s1
InChIKeyOXYKTXDHBSZKSB-CFMCSPIPSA-N
MW409.72 g/mol
LogP3.26
Rot. Bonds3

About (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

(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 (PubChem CID 174212964) has the molecular formula C20H29BClNO5 and a molecular weight of 409.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174212964
Molecular FormulaC20H29BClNO5
Molecular Weight409.72 g/mol
Exact Mass409.18
IUPAC Name(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
SMILESCc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1CC1CN(C(=O)O)C[C@H](C)O1
InChIInChI=1S/C20H29BClNO5/c1-12-7-14(22)8-17(21-27-19(3,4)20(5,6)28-21)16(12)9-15-11-23(18(24)25)10-13(2)26-15/h7-8,13,15H,9-11H2,1-6H3,(H,24,25)/t13-,15?/m0/s1
InChIKeyOXYKTXDHBSZKSB-CFMCSPIPSA-N
XLogP3.26
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.72
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1CC1CN(C(=O)O)C[C@H](C)O1.
What is the InChIKey of (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?
The InChIKey is OXYKTXDHBSZKSB-CFMCSPIPSA-N. The full InChI is InChI=1S/C20H29BClNO5/c1-12-7-14(22)8-17(21-27-19(3,4)20(5,6)28-21)16(12)9-15-11-23(18(24)25)10-13(2)26-15/h7-8,13,15H,9-11H2,1-6H3,(H,24,25)/t13-,15?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.72 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174212964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).