(2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine

C19H30BNO2 — CID 99773653

IUPAC(2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
SMILESCC[C@H]1CCCN1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H30BNO2/c1-6-17-8-7-13-21(17)14-15-9-11-16(12-10-15)20-22-18(2,3)19(4,5)23-20/h9-12,17H,6-8,13-14H2,1-5H3/t17-/m0/s1
InChIKeyDYOJXUDQASRTCZ-KRWDZBQOSA-N
MW315.27 g/mol
LogP3.36
Rot. Bonds4

About (2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine

(2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine (PubChem CID 99773653) has the molecular formula C19H30BNO2 and a molecular weight of 315.27 g/mol. Its IUPAC name is (2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
PubChem CID99773653
Molecular FormulaC19H30BNO2
Molecular Weight315.27 g/mol
Exact Mass315.24
IUPAC Name(2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
SMILESCC[C@H]1CCCN1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H30BNO2/c1-6-17-8-7-13-21(17)14-15-9-11-16(12-10-15)20-22-18(2,3)19(4,5)23-20/h9-12,17H,6-8,13-14H2,1-5H3/t17-/m0/s1
InChIKeyDYOJXUDQASRTCZ-KRWDZBQOSA-N
XLogP3.36
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-methyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 99773652
4-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 59299936
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methanol
CID 83794056
(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235
1-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-propylpiperidine
CID 113345825
N-[[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62439339
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 112741618
3-[4-[(2-ethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969684
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970475
1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine
CID 113249495
3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68571995

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The IUPAC name of (2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine (CID 99773653) is (2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for (2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The canonical SMILES for (2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine is CC[C@H]1CCCN1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of (2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The InChIKey is DYOJXUDQASRTCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30BNO2/c1-6-17-8-7-13-21(17)14-15-9-11-16(12-10-15)20-22-18(2,3)19(4,5)23-20/h9-12,17H,6-8,13-14H2,1-5H3/t17-/m0/s1.
What are the key properties of (2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
(2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine has a molecular weight of 315.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 99773653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).