heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C21H29BF3NO5 — CID 145329134

IUPACheptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCCCCCCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C21H29BF3NO5/c1-2-3-4-5-6-13-30-20(28)16-10-7-9-15-14-17(22(29)31-19(15)16)26-18(27)11-8-12-21(23,24)25/h7,9-10,17,29H,2-6,8,11-14H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyHQLOVRMWJRKCFV-KRWDZBQOSA-N
MW443.27 g/mol
LogP3.99
Rot. Bonds11

About heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 145329134) has the molecular formula C21H29BF3NO5 and a molecular weight of 443.27 g/mol. Its IUPAC name is heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Nameheptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID145329134
Molecular FormulaC21H29BF3NO5
Molecular Weight443.27 g/mol
Exact Mass443.21
IUPAC Nameheptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCCCCCCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCCC(F)(F)F)C2
InChIInChI=1S/C21H29BF3NO5/c1-2-3-4-5-6-13-30-20(28)16-10-7-9-15-14-17(22(29)31-19(15)16)26-18(27)11-8-12-21(23,24)25/h7,9-10,17,29H,2-6,8,11-14H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyHQLOVRMWJRKCFV-KRWDZBQOSA-N
XLogP3.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925583
pentanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329230
3-methylbutyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329304
2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925623
benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925453
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
butoxycarbonyloxymethyl (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329109
[2-(oxan-4-yl)acetyl]oxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329158
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265
butyl (3R)-2-hydroxy-3-[(2-pyridin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 131749796
propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739781
4-methylpentyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925487

Frequently Asked Questions

What is the IUPAC name of heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 145329134) is heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCCCCCCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)CCCC(F)(F)F)C2.
What is the InChIKey of heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is HQLOVRMWJRKCFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29BF3NO5/c1-2-3-4-5-6-13-30-20(28)16-10-7-9-15-14-17(22(29)31-19(15)16)26-18(27)11-8-12-21(23,24)25/h7,9-10,17,29H,2-6,8,11-14H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 443.27 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 145329134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).