[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid

C21H32BFN2O6 — CID 174051830

IUPAC[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid
SMILESCOCC(NC(=O)O)C(=O)NC(CCCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H32BFN2O6/c1-20(2)21(3,4)31-22(30-20)17(8-6-7-14-9-11-15(23)12-10-14)25-18(26)16(13-29-5)24-19(27)28/h9-12,16-17,24H,6-8,13H2,1-5H3,(H,25,26)(H,27,28)
InChIKeyJSDBCGKXCODWEB-UHFFFAOYSA-N
MW438.31 g/mol
LogP2.55
Rot. Bonds10

About [1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid

[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid (PubChem CID 174051830) has the molecular formula C21H32BFN2O6 and a molecular weight of 438.31 g/mol. Its IUPAC name is [1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid
PubChem CID174051830
Molecular FormulaC21H32BFN2O6
Molecular Weight438.31 g/mol
Exact Mass438.23
IUPAC Name[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid
SMILESCOCC(NC(=O)O)C(=O)NC(CCCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H32BFN2O6/c1-20(2)21(3,4)31-22(30-20)17(8-6-7-14-9-11-15(23)12-10-14)25-18(26)16(13-29-5)24-19(27)28/h9-12,16-17,24H,6-8,13H2,1-5H3,(H,25,26)(H,27,28)
InChIKeyJSDBCGKXCODWEB-UHFFFAOYSA-N
XLogP2.55
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
CID 57629383
tert-butyl N-[(2S)-1-[[(2S,3R)-3-ethoxy-1-[(2S)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 68265275
tert-butyl N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 68265580
methyl (2S)-2-[[3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
CID 68824736
methyl (2S)-2-[[(2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
CID 68824737
Methyl 2-((3S,4R)-3-(tert-butoxycarbonylamino)-4-(3,4-difluorophenyl)pyrrolidin-1-yl)-3-methoxypropanoate
CID 71014556
tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 77445153
tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 77445295
tert-butyl N-[(2S)-1-[[(2S,3R)-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 129044118
methyl (2S)-2-[cyclohexylmethyl-[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-hydroxypropanoate
CID 142222735
[(2S)-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamic acid
CID 142710899
methyl (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[[(1R,2R)-2-methylcyclohexyl]methyl]amino]-3-hydroxypropanoate
CID 163531548

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid (CID 174051830) is [1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid is COCC(NC(=O)O)C(=O)NC(CCCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid?
The InChIKey is JSDBCGKXCODWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BFN2O6/c1-20(2)21(3,4)31-22(30-20)17(8-6-7-14-9-11-15(23)12-10-14)25-18(26)16(13-29-5)24-19(27)28/h9-12,16-17,24H,6-8,13H2,1-5H3,(H,25,26)(H,27,28).
What are the key properties of [1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid?
[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid has a molecular weight of 438.31 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 174051830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).