2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

C19H25BN2O7 — CID 145400353

IUPAC2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
SMILESCc1c(C(=O)N[C@H](C(=O)OCCN2CCOC2=O)C(C)C)ccc2c1B(O)OC2
InChIInChI=1S/C19H25BN2O7/c1-11(2)16(18(24)27-8-6-22-7-9-28-19(22)25)21-17(23)14-5-4-13-10-29-20(26)15(13)12(14)3/h4-5,11,16,26H,6-10H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyJELCXCPZCYOZIT-INIZCTEOSA-N
MW404.23 g/mol
LogP-0.04
Rot. Bonds7

About 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 145400353) has the molecular formula C19H25BN2O7 and a molecular weight of 404.23 g/mol. Its IUPAC name is 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
PubChem CID145400353
Molecular FormulaC19H25BN2O7
Molecular Weight404.23 g/mol
Exact Mass404.18
IUPAC Name2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
SMILESCc1c(C(=O)N[C@H](C(=O)OCCN2CCOC2=O)C(C)C)ccc2c1B(O)OC2
InChIInChI=1S/C19H25BN2O7/c1-11(2)16(18(24)27-8-6-22-7-9-28-19(22)25)21-17(23)14-5-4-13-10-29-20(26)15(13)12(14)3/h4-5,11,16,26H,6-10H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyJELCXCPZCYOZIT-INIZCTEOSA-N
XLogP-0.04
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 145400353) is 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is Cc1c(C(=O)N[C@H](C(=O)OCCN2CCOC2=O)C(C)C)ccc2c1B(O)OC2.
What is the InChIKey of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
The InChIKey is JELCXCPZCYOZIT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25BN2O7/c1-11(2)16(18(24)27-8-6-22-7-9-28-19(22)25)21-17(23)14-5-4-13-10-29-20(26)15(13)12(14)3/h4-5,11,16,26H,6-10H2,1-3H3,(H,21,23)/t16-/m0/s1.
What are the key properties of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?
2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 404.23 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 145400353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).