1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate

C24H45BN2O6 — CID 155793174

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
SMILESCCN(CC)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@@H]1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H45BN2O6/c1-11-26(12-2)18-16-27(21(29)31-22(3,4)5)19(20(28)30-10)17(18)14-13-15-25-32-23(6,7)24(8,9)33-25/h17-19H,11-16H2,1-10H3/t17-,18+,19+/m1/s1
InChIKeyLSDYCGYYRZAJJC-QYZOEREBSA-N
MW468.44 g/mol
LogP3.98
Rot. Bonds8

About 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 155793174) has the molecular formula C24H45BN2O6 and a molecular weight of 468.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
PubChem CID155793174
Molecular FormulaC24H45BN2O6
Molecular Weight468.44 g/mol
Exact Mass468.34
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
SMILESCCN(CC)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@@H]1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H45BN2O6/c1-11-26(12-2)18-16-27(21(29)31-22(3,4)5)19(20(28)30-10)17(18)14-13-15-25-32-23(6,7)24(8,9)33-25/h17-19H,11-16H2,1-10H3/t17-,18+,19+/m1/s1
InChIKeyLSDYCGYYRZAJJC-QYZOEREBSA-N
XLogP3.98
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate 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

1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793219
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-amino-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-azido-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate;ethyl acetate
CID 159133615
1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate
CID 137487143
ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 11370479
CID 159621987
CID 159621987
tert-butyl (2S,3R)-1-(9-phenylfluoren-9-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]azetidine-2-carboxylate
CID 155793432
tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate
CID 158214018
3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 162598969
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid
CID 174145170
(1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 100936712
3-O-tert-butyl 2-O-methyl (1R,2S,5S)-spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3-dicarboxylate
CID 168976316
4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate
CID 155291012

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate (CID 155793174) is 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate is CCN(CC)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@@H]1CCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is LSDYCGYYRZAJJC-QYZOEREBSA-N. The full InChI is InChI=1S/C24H45BN2O6/c1-11-26(12-2)18-16-27(21(29)31-22(3,4)5)19(20(28)30-10)17(18)14-13-15-25-32-23(6,7)24(8,9)33-25/h17-19H,11-16H2,1-10H3/t17-,18+,19+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 468.44 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(diethylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155793174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).