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

C23H42BNO7 — CID 155793127

IUPAC1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C)N(C(=O)OC(C)(C)C)C[C@H](OC)[C@@]1(C)CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H42BNO7/c1-19(2,3)30-18(27)25-15-16(28-10)22(8,23(25,9)17(26)29-11)13-12-14-24-31-20(4,5)21(6,7)32-24/h16H,12-15H2,1-11H3/t16-,22+,23+/m0/s1
InChIKeyITJMRLMKYGNDSM-PBNUPURSSA-N
MW455.40 g/mol
LogP4.06
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-methoxy-2,3-dimethyl-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-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 155793127) has the molecular formula C23H42BNO7 and a molecular weight of 455.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-methoxy-2,3-dimethyl-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,3S,4R)-4-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
PubChem CID155793127
Molecular FormulaC23H42BNO7
Molecular Weight455.40 g/mol
Exact Mass455.31
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C)N(C(=O)OC(C)(C)C)C[C@H](OC)[C@@]1(C)CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H42BNO7/c1-19(2,3)30-18(27)25-15-16(28-10)22(8,23(25,9)17(26)29-11)13-12-14-24-31-20(4,5)21(6,7)32-24/h16H,12-15H2,1-11H3/t16-,22+,23+/m0/s1
InChIKeyITJMRLMKYGNDSM-PBNUPURSSA-N
XLogP4.06
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.06
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,3S,4R)-4-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate with MolForge

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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-[(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
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
4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate
CID 174137071
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 155755429
2-O-benzyl 1-O-tert-butyl 4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
CID 172795903
CID 158883942
CID 158883942
3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 176778277
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]carbamate
CID 167727881
trans-dimethyl (3S,4S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1,1-dicarboxylate
CID 177481584
tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate
CID 66832736

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-methoxy-2,3-dimethyl-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,3S,4R)-4-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate (CID 155793127) is 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-methoxy-2,3-dimethyl-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,3S,4R)-4-methoxy-2,3-dimethyl-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,3S,4R)-4-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@]1(C)N(C(=O)OC(C)(C)C)C[C@H](OC)[C@@]1(C)CCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is ITJMRLMKYGNDSM-PBNUPURSSA-N. The full InChI is InChI=1S/C23H42BNO7/c1-19(2,3)30-18(27)25-15-16(28-10)22(8,23(25,9)17(26)29-11)13-12-14-24-31-20(4,5)21(6,7)32-24/h16H,12-15H2,1-11H3/t16-,22+,23+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-methoxy-2,3-dimethyl-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-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 455.40 g/mol, XLogP of 4.06, 6 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,3S,4R)-4-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155793127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).