(R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

C12H18BClN2O2 — CID 171190955

IUPAC(R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@@H](N)c2cccnc2Cl)OC1(C)C
InChIInChI=1S/C12H18BClN2O2/c1-11(2)12(3,4)18-13(17-11)9(15)8-6-5-7-16-10(8)14/h5-7,9H,15H2,1-4H3/t9-/m0/s1
InChIKeyMPMAZPZEZAYIIZ-VIFPVBQESA-N
MW268.55 g/mol
LogP2.37
Rot. Bonds2

About (R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine

(R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (PubChem CID 171190955) has the molecular formula C12H18BClN2O2 and a molecular weight of 268.55 g/mol. Its IUPAC name is (R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.

Molecular Properties

Compound Name(R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
PubChem CID171190955
Molecular FormulaC12H18BClN2O2
Molecular Weight268.55 g/mol
Exact Mass268.11
IUPAC Name(R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
SMILESCC1(C)OB([C@@H](N)c2cccnc2Cl)OC1(C)C
InChIInChI=1S/C12H18BClN2O2/c1-11(2)12(3,4)18-13(17-11)9(15)8-6-5-7-16-10(8)14/h5-7,9H,15H2,1-4H3/t9-/m0/s1
InChIKeyMPMAZPZEZAYIIZ-VIFPVBQESA-N
XLogP2.37
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol
CID 171191325
(S)-(2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191314
(1S)-1-(2-chloro-3-pyridinyl)-2-methylpropan-1-amine
CID 130649369
(S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191395
(S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191384
2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid
CID 171190999
(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191036
2-amino-2-(2-chloro-3-pyridinyl)acetic acid
CID 55270966
(S)-(2,3-dimethoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191293
(1R)-1-(2-chloro-3-pyridinyl)butan-1-amine
CID 55277738
(1S)-1-(2-chloro-3-pyridinyl)ethanol
CID 86330823
(S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191435

Frequently Asked Questions

What is the IUPAC name of (R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The IUPAC name of (R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine (CID 171190955) is (R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine.
What is the SMILES notation for (R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The canonical SMILES for (R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is CC1(C)OB([C@@H](N)c2cccnc2Cl)OC1(C)C.
What is the InChIKey of (R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
The InChIKey is MPMAZPZEZAYIIZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18BClN2O2/c1-11(2)12(3,4)18-13(17-11)9(15)8-6-5-7-16-10(8)14/h5-7,9H,15H2,1-4H3/t9-/m0/s1.
What are the key properties of (R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine?
(R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine has a molecular weight of 268.55 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine is sourced from PubChem (CID 171190955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).