2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole

C20H27BN2O2 — CID 58310445

IUPAC2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole
SMILESCC1(C)OB(c2ccc(C3=CN=C([C@@H]4CCCN4)C3)cc2)OC1(C)C
InChIInChI=1S/C20H27BN2O2/c1-19(2)20(3,4)25-21(24-19)16-9-7-14(8-10-16)15-12-18(23-13-15)17-6-5-11-22-17/h7-10,13,17,22H,5-6,11-12H2,1-4H3/t17-/m0/s1
InChIKeyABHQKFVKXJPFJX-KRWDZBQOSA-N
MW338.26 g/mol
LogP2.92
Rot. Bonds3

About 2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole

2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole (PubChem CID 58310445) has the molecular formula C20H27BN2O2 and a molecular weight of 338.26 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole.

Molecular Properties

Compound Name2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole
PubChem CID58310445
Molecular FormulaC20H27BN2O2
Molecular Weight338.26 g/mol
Exact Mass338.22
IUPAC Name2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole
SMILESCC1(C)OB(c2ccc(C3=CN=C([C@@H]4CCCN4)C3)cc2)OC1(C)C
InChIInChI=1S/C20H27BN2O2/c1-19(2)20(3,4)25-21(24-19)16-9-7-14(8-10-16)15-12-18(23-13-15)17-6-5-11-22-17/h7-10,13,17,22H,5-6,11-12H2,1-4H3/t17-/m0/s1
InChIKeyABHQKFVKXJPFJX-KRWDZBQOSA-N
XLogP2.92
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-isopropyl-1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propan-2-amine
CID 171855041
tert-butyl 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58287747
tert-butyl (2S)-2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490353
tert-butyl (2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 59611238
3-[[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine
CID 66730394
3-[[4-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]methyl]pyrrolidine
CID 66730395
4-(Pyrrolidin-3-yl)phenylboronic acid pinacol ester
CID 68106801
2-[[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 140741790
tert-butyl (2S,5S)-2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 153171383
N-[1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidoyl]-1,2,5,6-tetrahydronaphthalen-2-yl]-3,4-dihydropyridin-4-amine
CID 173782873
3-Cyclopentylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine
CID 173784654
3-[[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 174004129

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole?
The IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole (CID 58310445) is 2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole.
What is the SMILES notation for 2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole?
The canonical SMILES for 2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole is CC1(C)OB(c2ccc(C3=CN=C([C@@H]4CCCN4)C3)cc2)OC1(C)C.
What is the InChIKey of 2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole?
The InChIKey is ABHQKFVKXJPFJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27BN2O2/c1-19(2)20(3,4)25-21(24-19)16-9-7-14(8-10-16)15-12-18(23-13-15)17-6-5-11-22-17/h7-10,13,17,22H,5-6,11-12H2,1-4H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole?
2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole has a molecular weight of 338.26 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pyrrolidin-2-yl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrole is sourced from PubChem (CID 58310445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).