2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid

C21H31BN2O6 — CID 170809997

IUPAC2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=Cc1ccc(CC(=O)O)nc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H31BN2O6/c1-19(2,3)28-18(27)24-13-15(22-29-20(4,5)21(6,7)30-22)10-14-8-9-16(23-12-14)11-17(25)26/h8-10,12H,11,13H2,1-7H3,(H,24,27)(H,25,26)
InChIKeyWHKVNKLOOIQAQV-UHFFFAOYSA-N
MW418.30 g/mol
LogP3.25
Rot. Bonds6

About 2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid

2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid (PubChem CID 170809997) has the molecular formula C21H31BN2O6 and a molecular weight of 418.30 g/mol. Its IUPAC name is 2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid
PubChem CID170809997
Molecular FormulaC21H31BN2O6
Molecular Weight418.30 g/mol
Exact Mass418.23
IUPAC Name2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid
SMILESCC(C)(C)OC(=O)NCC(=Cc1ccc(CC(=O)O)nc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H31BN2O6/c1-19(2,3)28-18(27)24-13-15(22-29-20(4,5)21(6,7)30-22)10-14-8-9-16(23-12-14)11-17(25)26/h8-10,12H,11,13H2,1-7H3,(H,24,27)(H,25,26)
InChIKeyWHKVNKLOOIQAQV-UHFFFAOYSA-N
XLogP3.25
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.25
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

tert-butyl N-[3-(6-ethoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809695
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid
CID 170809569
tert-butyl N-[3-(6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809362
tert-butyl N-[3-(2-fluoropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809029
tert-butyl N-[3-(5-hydroxypyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809051
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809203
tert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809417
tert-butyl N-[3-(2,6-dimethyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809323
tert-butyl N-[3-(4-isothiocyanatophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809612
tert-butyl N-[3-[4-(2-methylpropyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809826
tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170808990
tert-butyl N-[3-(6-amino-5-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809223

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid (CID 170809997) is 2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid is CC(C)(C)OC(=O)NCC(=Cc1ccc(CC(=O)O)nc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid?
The InChIKey is WHKVNKLOOIQAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BN2O6/c1-19(2,3)28-18(27)24-13-15(22-29-20(4,5)21(6,7)30-22)10-14-8-9-16(23-12-14)11-17(25)26/h8-10,12H,11,13H2,1-7H3,(H,24,27)(H,25,26).
What are the key properties of 2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid?
2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid has a molecular weight of 418.30 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-pyridinyl]acetic acid is sourced from PubChem (CID 170809997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).