(4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate

C20H19BFNO5 — CID 153313240

IUPAC(4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate
SMILESCc1c(C(=O)NC2(C(=O)OCc3ccc(F)cc3)CC2)ccc2c1B(O)OC2
InChIInChI=1S/C20H19BFNO5/c1-12-16(7-4-14-11-28-21(26)17(12)14)18(24)23-20(8-9-20)19(25)27-10-13-2-5-15(22)6-3-13/h2-7,26H,8-11H2,1H3,(H,23,24)
InChIKeyANTVRNILDOUBEB-UHFFFAOYSA-N
MW383.18 g/mol
LogP1.36
Rot. Bonds5

About (4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate

(4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate (PubChem CID 153313240) has the molecular formula C20H19BFNO5 and a molecular weight of 383.18 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate
PubChem CID153313240
Molecular FormulaC20H19BFNO5
Molecular Weight383.18 g/mol
Exact Mass383.13
IUPAC Name(4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate
SMILESCc1c(C(=O)NC2(C(=O)OCc3ccc(F)cc3)CC2)ccc2c1B(O)OC2
InChIInChI=1S/C20H19BFNO5/c1-12-16(7-4-14-11-28-21(26)17(12)14)18(24)23-20(8-9-20)19(25)27-10-13-2-5-15(22)6-3-13/h2-7,26H,8-11H2,1H3,(H,23,24)
InChIKeyANTVRNILDOUBEB-UHFFFAOYSA-N
XLogP1.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.18
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)methyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate
CID 145400243
2,2,2-trifluoroethyl 2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]acetate
CID 145400184
[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
CID 145400418
benzyl 1-[(4-methyl-1H-pyrrole-3-carbonyl)amino]cyclobutane-1-carboxylate
CID 122152422
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
lithium;alumane;hydride;methyl 4-(bromomethyl)benzoate;methyl 4-(pyrrolidin-1-ylmethyl)benzoate;pyrrolidine;[4-(pyrrolidin-1-ylmethyl)phenyl]methanol;[4-(pyrrolidin-1-ylmethyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate;hydrochloride
CID 160832688
ethyl 1-[[5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoyl]amino]cyclohexane-1-carboxylate
CID 55969080
ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-5-(4-methoxyphenyl)-1,3-dihydroindene-2-carboxylate
CID 68666302
(4-fluorophenyl)methyl acetate
CID 14793785
ethyl N-(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
CID 147035571
O-[(4-fluorophenyl)methyl] N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
CID 147228040
ethyl 4-[(2-chlorofuran-3-carbonyl)amino]-1-methylpiperidine-4-carboxylate
CID 100650510

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate (CID 153313240) is (4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate is Cc1c(C(=O)NC2(C(=O)OCc3ccc(F)cc3)CC2)ccc2c1B(O)OC2.
What is the InChIKey of (4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate?
The InChIKey is ANTVRNILDOUBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BFNO5/c1-12-16(7-4-14-11-28-21(26)17(12)14)18(24)23-20(8-9-20)19(25)27-10-13-2-5-15(22)6-3-13/h2-7,26H,8-11H2,1H3,(H,23,24).
What are the key properties of (4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate?
(4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate has a molecular weight of 383.18 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 153313240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).