tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate

C20H33BN4O4 — CID 99884489

IUPACtert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C20H33BN4O4/c1-18(2,3)27-17(26)24-10-14-8-9-25(13-14)16-22-11-15(12-23-16)21-28-19(4,5)20(6,7)29-21/h11-12,14H,8-10,13H2,1-7H3,(H,24,26)/t14-/m1/s1
InChIKeyNYXRLNGSBDFRMG-CQSZACIVSA-N
MW404.32 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 99884489) has the molecular formula C20H33BN4O4 and a molecular weight of 404.32 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID99884489
Molecular FormulaC20H33BN4O4
Molecular Weight404.32 g/mol
Exact Mass404.26
IUPAC Nametert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C20H33BN4O4/c1-18(2,3)27-17(26)24-10-14-8-9-25(13-14)16-22-11-15(12-23-16)21-28-19(4,5)20(6,7)29-21/h11-12,14H,8-10,13H2,1-7H3,(H,24,26)/t14-/m1/s1
InChIKeyNYXRLNGSBDFRMG-CQSZACIVSA-N
XLogP2.13
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate 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

tert-butyl N-[1-oxo-1-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]propan-2-yl]carbamate
CID 71633586
tert-butyl N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
CID 176906001
N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine
CID 99867431
2-chloro-N-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide
CID 99867445
2-chloro-N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide
CID 71633892
2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol
CID 99867449
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
tert-butyl N-[[1-(4-chloro-5-methylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 71634708
tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate
CID 99935010
tert-butyl N-methyl-N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]carbamate
CID 71647229
N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]ethane-1,2-diamine
CID 99867447
tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 99867209

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate (CID 99884489) is tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is NYXRLNGSBDFRMG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H33BN4O4/c1-18(2,3)27-17(26)24-10-14-8-9-25(13-14)16-22-11-15(12-23-16)21-28-19(4,5)20(6,7)29-21/h11-12,14H,8-10,13H2,1-7H3,(H,24,26)/t14-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 404.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 99884489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).