N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide

C14H19BClNO5 — CID 153063691

IUPACN-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide
SMILESCCOC(O)c1c(Cl)ccc2c1OB(O)[C@@H](NC(=O)CC)C2
InChIInChI=1S/C14H19BClNO5/c1-3-11(18)17-10-7-8-5-6-9(16)12(14(19)21-4-2)13(8)22-15(10)20/h5-6,10,14,19-20H,3-4,7H2,1-2H3,(H,17,18)/t10-,14?/m0/s1
InChIKeyVJYLHIQOOGYDFH-XLLULAGJSA-N
MW327.57 g/mol
LogP1.22
Rot. Bonds5

About N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide

N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide (PubChem CID 153063691) has the molecular formula C14H19BClNO5 and a molecular weight of 327.57 g/mol. Its IUPAC name is N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide
PubChem CID153063691
Molecular FormulaC14H19BClNO5
Molecular Weight327.57 g/mol
Exact Mass327.10
IUPAC NameN-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide
SMILESCCOC(O)c1c(Cl)ccc2c1OB(O)[C@@H](NC(=O)CC)C2
InChIInChI=1S/C14H19BClNO5/c1-3-11(18)17-10-7-8-5-6-9(16)12(14(19)21-4-2)13(8)22-15(10)20/h5-6,10,14,19-20H,3-4,7H2,1-2H3,(H,17,18)/t10-,14?/m0/s1
InChIKeyVJYLHIQOOGYDFH-XLLULAGJSA-N
XLogP1.22
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.57
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978263
(3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978034
4-methylpentyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925487
4,4-difluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925621
4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 140925523
ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978393
4,4,4-trifluorobutanoyloxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925505
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265
(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925464
2-[3,5-bis(aminomethyl)phenyl]-N-[(3R)-8-(dihydroxymethyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
CID 144668279
(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780171
(2,6-dichlorophenyl)-ethoxymethanol
CID 22954642

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide?
The IUPAC name of N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide (CID 153063691) is N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide.
What is the SMILES notation for N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide?
The canonical SMILES for N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide is CCOC(O)c1c(Cl)ccc2c1OB(O)[C@@H](NC(=O)CC)C2.
What is the InChIKey of N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide?
The InChIKey is VJYLHIQOOGYDFH-XLLULAGJSA-N. The full InChI is InChI=1S/C14H19BClNO5/c1-3-11(18)17-10-7-8-5-6-9(16)12(14(19)21-4-2)13(8)22-15(10)20/h5-6,10,14,19-20H,3-4,7H2,1-2H3,(H,17,18)/t10-,14?/m0/s1.
What are the key properties of N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide?
N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide has a molecular weight of 327.57 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-7-chloro-8-[ethoxy(hydroxy)methyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]propanamide is sourced from PubChem (CID 153063691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).