5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid

C22H26BNO7 — CID 170812478

IUPAC5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid
SMILESCC1(C)OB(C(=Cc2ccc(C(=O)O)o2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C22H26BNO7/c1-21(2)22(3,4)31-23(30-21)16(12-17-10-11-18(29-17)19(25)26)13-24-20(27)28-14-15-8-6-5-7-9-15/h5-12H,13-14H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyPWLLSNMUAXRSGY-UHFFFAOYSA-N
MW427.26 g/mol
LogP3.92
Rot. Bonds7

About 5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid

5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid (PubChem CID 170812478) has the molecular formula C22H26BNO7 and a molecular weight of 427.26 g/mol. Its IUPAC name is 5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid
PubChem CID170812478
Molecular FormulaC22H26BNO7
Molecular Weight427.26 g/mol
Exact Mass427.18
IUPAC Name5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid
SMILESCC1(C)OB(C(=Cc2ccc(C(=O)O)o2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C22H26BNO7/c1-21(2)22(3,4)31-23(30-21)16(12-17-10-11-18(29-17)19(25)26)13-24-20(27)28-14-15-8-6-5-7-9-15/h5-12H,13-14H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyPWLLSNMUAXRSGY-UHFFFAOYSA-N
XLogP3.92
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid
CID 170810849
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trifluorophenyl)prop-2-enyl]carbamate
CID 170812658
4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170813257
benzyl N-[3-(2-formylfuran-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812274
benzyl N-[3-(2-acetylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812793
benzyl N-[3-(4-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812574
benzyl N-[3-(2-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813706
benzyl N-[3-(3-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813528
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 170813078
benzyl N-[3-[5-(hydroxymethyl)-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812624
4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylic acid
CID 170812428
benzyl N-[3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813456

Frequently Asked Questions

What is the IUPAC name of 5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid?
The IUPAC name of 5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid (CID 170812478) is 5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid is CC1(C)OB(C(=Cc2ccc(C(=O)O)o2)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of 5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid?
The InChIKey is PWLLSNMUAXRSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BNO7/c1-21(2)22(3,4)31-23(30-21)16(12-17-10-11-18(29-17)19(25)26)13-24-20(27)28-14-15-8-6-5-7-9-15/h5-12H,13-14H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of 5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid?
5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid has a molecular weight of 427.26 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]furan-2-carboxylic acid is sourced from PubChem (CID 170812478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).