(3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid

C17H26BN3O4 — CID 66836707

IUPAC(3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1cc(B2OC(C)(C)C(C)(C)O2)ccn1
InChIInChI=1S/C17H26BN3O4/c1-12-11-20(15(22)23)8-9-21(12)14-10-13(6-7-19-14)18-24-16(2,3)17(4,5)25-18/h6-7,10,12H,8-9,11H2,1-5H3,(H,22,23)/t12-/m0/s1
InChIKeyHBJUGDIPGYWATP-LBPRGKRZSA-N
MW347.22 g/mol
LogP1.57
Rot. Bonds2

About (3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid

(3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 66836707) has the molecular formula C17H26BN3O4 and a molecular weight of 347.22 g/mol. Its IUPAC name is (3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID66836707
Molecular FormulaC17H26BN3O4
Molecular Weight347.22 g/mol
Exact Mass347.20
IUPAC Name(3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1cc(B2OC(C)(C)C(C)(C)O2)ccn1
InChIInChI=1S/C17H26BN3O4/c1-12-11-20(15(22)23)8-9-21(12)14-10-13(6-7-19-14)18-24-16(2,3)17(4,5)25-18/h6-7,10,12H,8-9,11H2,1-5H3,(H,22,23)/t12-/m0/s1
InChIKeyHBJUGDIPGYWATP-LBPRGKRZSA-N
XLogP1.57
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 99867847
methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate
CID 129319352
2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 71634962
(3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid
CID 68681199
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439
ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid
CID 67073898
tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125617
4-(3,4-dichlorophenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66789021
(2R)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 166092276
[(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171430476
4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid
CID 174049415
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 53415979

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 66836707) is (3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.
What is the InChIKey of (3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is HBJUGDIPGYWATP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26BN3O4/c1-12-11-20(15(22)23)8-9-21(12)14-10-13(6-7-19-14)18-24-16(2,3)17(4,5)25-18/h6-7,10,12H,8-9,11H2,1-5H3,(H,22,23)/t12-/m0/s1.
What are the key properties of (3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid?
(3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 347.22 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66836707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).