4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid

C28H46BN3O4 — CID 174106360

IUPAC4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid
SMILESCN(C[C@H]1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)C1(C(C)(C)C)CCN(C(=O)O)CC1
InChIInChI=1S/C28H46BN3O4/c1-25(2,3)28(14-17-31(18-15-28)24(33)34)30(8)19-21-13-16-32(20-21)23-11-9-22(10-12-23)29-35-26(4,5)27(6,7)36-29/h9-12,21H,13-20H2,1-8H3,(H,33,34)/t21-/m1/s1
InChIKeyUORLHYFZBIQOKI-OAQYLSRUSA-N
MW499.51 g/mol
LogP4.30
Rot. Bonds5

About 4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid

4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid (PubChem CID 174106360) has the molecular formula C28H46BN3O4 and a molecular weight of 499.51 g/mol. Its IUPAC name is 4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid
PubChem CID174106360
Molecular FormulaC28H46BN3O4
Molecular Weight499.51 g/mol
Exact Mass499.36
IUPAC Name4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid
SMILESCN(C[C@H]1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)C1(C(C)(C)C)CCN(C(=O)O)CC1
InChIInChI=1S/C28H46BN3O4/c1-25(2,3)28(14-17-31(18-15-28)24(33)34)30(8)19-21-13-16-32(20-21)23-11-9-22(10-12-23)29-35-26(4,5)27(6,7)36-29/h9-12,21H,13-20H2,1-8H3,(H,33,34)/t21-/m1/s1
InChIKeyUORLHYFZBIQOKI-OAQYLSRUSA-N
XLogP4.30
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid 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

N-methyl-N-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 171059521
(3R)-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 89449024
methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 78057872
(3R)-3-methylsulfinyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 166093270
N,N-dimethyl-1-[(2S)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholin-2-yl]methanamine
CID 172543618
tert-butyl-dimethyl-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]oxysilane
CID 163388633
tert-butyl (3S)-3-[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711365
ethane;4-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 144637519
(3S)-5-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 99774931
(2S)-1-methyl-2-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 166092940
(2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone
CID 163396719
3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-ol
CID 172794168

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid (CID 174106360) is 4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid is CN(C[C@H]1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)C1(C(C)(C)C)CCN(C(=O)O)CC1.
What is the InChIKey of 4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid?
The InChIKey is UORLHYFZBIQOKI-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H46BN3O4/c1-25(2,3)28(14-17-31(18-15-28)24(33)34)30(8)19-21-13-16-32(20-21)23-11-9-22(10-12-23)29-35-26(4,5)27(6,7)36-29/h9-12,21H,13-20H2,1-8H3,(H,33,34)/t21-/m1/s1.
What are the key properties of 4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid?
4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid has a molecular weight of 499.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-[methyl-[[(3R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-yl]methyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 174106360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).