tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C19H30BN3O4 — CID 170809046

IUPACtert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1cc(N)ccn1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H30BN3O4/c1-17(2,3)25-16(24)23-12-13(10-15-11-14(21)8-9-22-15)20-26-18(4,5)19(6,7)27-20/h8-11H,12H2,1-7H3,(H2,21,22)(H,23,24)
InChIKeyICJVUZVXJJBGIE-UHFFFAOYSA-N
MW375.28 g/mol
LogP3.20
Rot. Bonds4

About tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809046) has the molecular formula C19H30BN3O4 and a molecular weight of 375.28 g/mol. Its IUPAC name is tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809046
Molecular FormulaC19H30BN3O4
Molecular Weight375.28 g/mol
Exact Mass375.23
IUPAC Nametert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1cc(N)ccn1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H30BN3O4/c1-17(2,3)25-16(24)23-12-13(10-15-11-14(21)8-9-22-15)20-26-18(4,5)19(6,7)27-20/h8-11H,12H2,1-7H3,(H2,21,22)(H,23,24)
InChIKeyICJVUZVXJJBGIE-UHFFFAOYSA-N
XLogP3.20
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 53.20
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-(5-amino-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809277
tert-butyl N-[3-(6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809079
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
tert-butyl N-[3-(2-amino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809290
tert-butyl N-[3-(2-fluoro-3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810528
tert-butyl N-[3-(4-amino-6-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809224
methyl 3-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
CID 170810194
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]carbamate
CID 170809960
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-(3-amino-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809698
tert-butyl N-[3-[4-(4-aminophenoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810454
tert-butyl N-[3-(3-amino-5-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809233

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809046) is tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=Cc1cc(N)ccn1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is ICJVUZVXJJBGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BN3O4/c1-17(2,3)25-16(24)23-12-13(10-15-11-14(21)8-9-22-15)20-26-18(4,5)19(6,7)27-20/h8-11H,12H2,1-7H3,(H2,21,22)(H,23,24).
What are the key properties of tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 375.28 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).