[(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate

C19H30BN3O5 — CID 163227582

IUPAC[(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate
SMILESCC(=O)OC[C@H](C)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N(C)C
InChIInChI=1S/C19H30BN3O5/c1-12(11-26-13(2)24)22-16-15(17(25)23(7)8)9-14(10-21-16)20-27-18(3,4)19(5,6)28-20/h9-10,12H,11H2,1-8H3,(H,21,22)/t12-/m0/s1
InChIKeyGBLZSHWZHLYNNL-LBPRGKRZSA-N
MW391.28 g/mol
LogP1.45
Rot. Bonds6

About [(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate

[(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate (PubChem CID 163227582) has the molecular formula C19H30BN3O5 and a molecular weight of 391.28 g/mol. Its IUPAC name is [(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate
PubChem CID163227582
Molecular FormulaC19H30BN3O5
Molecular Weight391.28 g/mol
Exact Mass391.23
IUPAC Name[(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate
SMILESCC(=O)OC[C@H](C)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N(C)C
InChIInChI=1S/C19H30BN3O5/c1-12(11-26-13(2)24)22-16-15(17(25)23(7)8)9-14(10-21-16)20-27-18(3,4)19(5,6)28-20/h9-10,12H,11H2,1-8H3,(H,21,22)/t12-/m0/s1
InChIKeyGBLZSHWZHLYNNL-LBPRGKRZSA-N
XLogP1.45
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(methylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone
CID 137346802
N-ethyl-2-(methylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
CID 59619673
methyl 2-[ethyl(methyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 99771145
2-methyl-N-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
CID 168678105
2-acetamido-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 163208251
2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylic acid
CID 68647351
N-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide
CID 76850018
methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 167506768
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 46739601
N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
CID 140674111
2-(propan-2-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
CID 76847702
N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 142623624

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate?
The IUPAC name of [(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate (CID 163227582) is [(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate.
What is the SMILES notation for [(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate?
The canonical SMILES for [(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate is CC(=O)OC[C@H](C)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N(C)C.
What is the InChIKey of [(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate?
The InChIKey is GBLZSHWZHLYNNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H30BN3O5/c1-12(11-26-13(2)24)22-16-15(17(25)23(7)8)9-14(10-21-16)20-27-18(3,4)19(5,6)28-20/h9-10,12H,11H2,1-8H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate?
[(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate has a molecular weight of 391.28 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[3-(dimethylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]propyl] acetate is sourced from PubChem (CID 163227582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).