tert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate

C19H31BN2O6 — CID 170833154

IUPACtert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H31BN2O6/c1-17(2,3)26-16(25)22-11-14(23)15(24)12-8-13(10-21-9-12)20-27-18(4,5)19(6,7)28-20/h8-10,14-15,23-24H,11H2,1-7H3,(H,22,25)
InChIKeyMMDJFKHOEGOPBN-UHFFFAOYSA-N
MW394.28 g/mol
LogP1.30
Rot. Bonds5

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

tert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate (PubChem CID 170833154) has the molecular formula C19H31BN2O6 and a molecular weight of 394.28 g/mol. Its IUPAC name is tert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate
PubChem CID170833154
Molecular FormulaC19H31BN2O6
Molecular Weight394.28 g/mol
Exact Mass394.23
IUPAC Nametert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H31BN2O6/c1-17(2,3)26-16(25)22-11-14(23)15(24)12-8-13(10-21-9-12)20-27-18(4,5)19(6,7)28-20/h8-10,14-15,23-24H,11H2,1-7H3,(H,22,25)
InChIKeyMMDJFKHOEGOPBN-UHFFFAOYSA-N
XLogP1.30
TPSA110.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate
CID 170835212
tert-butyl N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68791589
4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol
CID 171891256
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 57416500
tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68932738
2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid
CID 170824995
tert-butyl N-[1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]ethyl]carbamate
CID 68937950
S-[3,4-dihydroxy-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butyl] ethanethioate
CID 171876923
tert-butyl N-[3-(furan-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170831497
tert-butyl N-[3-(2-aminopyrimidin-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170831631
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate (CID 170833154) is tert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate?
The InChIKey is MMDJFKHOEGOPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN2O6/c1-17(2,3)26-16(25)22-11-14(23)15(24)12-8-13(10-21-9-12)20-27-18(4,5)19(6,7)28-20/h8-10,14-15,23-24H,11H2,1-7H3,(H,22,25).
What are the key properties of tert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate?
tert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate has a molecular weight of 394.28 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propyl]carbamate is sourced from PubChem (CID 170833154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).