cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C19H24BNO8 — CID 140925490

IUPACcyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)OC3CCCC3)c2OB1O
InChIInChI=1S/C19H24BNO8/c1-2-16(22)21-15-10-12-6-5-9-14(17(12)29-20(15)25)18(23)26-11-27-19(24)28-13-7-3-4-8-13/h5-6,9,13,15,25H,2-4,7-8,10-11H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyPHWNQYWRPAZCGU-HNNXBMFYSA-N
MW405.21 g/mol
LogP1.75
Rot. Bonds6

About cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 140925490) has the molecular formula C19H24BNO8 and a molecular weight of 405.21 g/mol. Its IUPAC name is cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Namecyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID140925490
Molecular FormulaC19H24BNO8
Molecular Weight405.21 g/mol
Exact Mass405.16
IUPAC Namecyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)OC3CCCC3)c2OB1O
InChIInChI=1S/C19H24BNO8/c1-2-16(22)21-15-10-12-6-5-9-14(17(12)29-20(15)25)18(23)26-11-27-19(24)28-13-7-3-4-8-13/h5-6,9,13,15,25H,2-4,7-8,10-11H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyPHWNQYWRPAZCGU-HNNXBMFYSA-N
XLogP1.75
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.21
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

oxan-4-yloxycarbonyloxymethyl 2-hydroxy-3-(4-oxopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925572
4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 140925523
4,4-difluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925621
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925464
butoxycarbonyloxymethyl (3R)-3-(butanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329109
4-methylpentyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925487
1-cyclohexyloxycarbonyloxyethyl 3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925507
1-cyclohexyloxycarbonyloxyethyl (3R)-3-(3,3-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329126
ethoxycarbonyloxymethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329361
butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925583
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437

Frequently Asked Questions

What is the IUPAC name of cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 140925490) is cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCC(=O)N[C@H]1Cc2cccc(C(=O)OCOC(=O)OC3CCCC3)c2OB1O.
What is the InChIKey of cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is PHWNQYWRPAZCGU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24BNO8/c1-2-16(22)21-15-10-12-6-5-9-14(17(12)29-20(15)25)18(23)26-11-27-19(24)28-13-7-3-4-8-13/h5-6,9,13,15,25H,2-4,7-8,10-11H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 405.21 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 140925490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).