[(2R)-1-[[(1R)-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 174049878

IUPAC[(2R)-1-[[(1R)-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
SMILESCOC[C@@H](NC(=O)O)C(=O)N[C@@H](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)/t16-,17+/m1/s1
InChIKeyJSDBCGKXCODWEB-SJORKVTESA-N
MW438.31 g/mol
LogP2.55
Rot. Bonds10

About [(2R)-1-[[(1R)-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

[(2R)-1-[[(1R)-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 174049878) has the molecular formula C21H32BFN2O6 and a molecular weight of 438.31 g/mol. Its IUPAC name is [(2R)-1-[[(1R)-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[(2R)-1-[[(1R)-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 CID174049878
Molecular FormulaC21H32BFN2O6
Molecular Weight438.31 g/mol
Exact Mass438.23
IUPAC Name[(2R)-1-[[(1R)-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
SMILESCOC[C@@H](NC(=O)O)C(=O)N[C@@H](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)/t16-,17+/m1/s1
InChIKeyJSDBCGKXCODWEB-SJORKVTESA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R)-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 [(2R)-1-[[(1R)-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 174049878) is [(2R)-1-[[(1R)-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 [(2R)-1-[[(1R)-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 [(2R)-1-[[(1R)-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 COC[C@@H](NC(=O)O)C(=O)N[C@@H](CCCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(2R)-1-[[(1R)-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-SJORKVTESA-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)/t16-,17+/m1/s1.
What are the key properties of [(2R)-1-[[(1R)-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?
[(2R)-1-[[(1R)-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 [(2R)-1-[[(1R)-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 174049878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).