(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid

C16H28BNO6 — CID 167739351

IUPAC(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](B2OC(C)(C)C(C)(C)O2)[C@H](C(=O)O)C1
InChIInChI=1S/C16H28BNO6/c1-14(2,3)22-13(21)18-8-10(12(19)20)11(9-18)17-23-15(4,5)16(6,7)24-17/h10-11H,8-9H2,1-7H3,(H,19,20)/t10-,11-/m1/s1
InChIKeyBHAGQNCJDHVJMD-GHMZBOCLSA-N
MW341.21 g/mol
LogP2.40
Rot. Bonds2

About (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 167739351) has the molecular formula C16H28BNO6 and a molecular weight of 341.21 g/mol. Its IUPAC name is (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID167739351
Molecular FormulaC16H28BNO6
Molecular Weight341.21 g/mol
Exact Mass341.20
IUPAC Name(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](B2OC(C)(C)C(C)(C)O2)[C@H](C(=O)O)C1
InChIInChI=1S/C16H28BNO6/c1-14(2,3)22-13(21)18-8-10(12(19)20)11(9-18)17-23-15(4,5)16(6,7)24-17/h10-11H,8-9H2,1-7H3,(H,19,20)/t10-,11-/m1/s1
InChIKeyBHAGQNCJDHVJMD-GHMZBOCLSA-N
XLogP2.40
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70397122
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 71700020
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 155977752
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 58557112
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazine-1-carboxylate
CID 170992054
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylpyrrolidine-3-carboxylic acid
CID 166872084
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
(4aR,8R,8aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-8-carboxylic acid
CID 10591426
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 163359559
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 83681070

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid (CID 167739351) is (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](B2OC(C)(C)C(C)(C)O2)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is BHAGQNCJDHVJMD-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H28BNO6/c1-14(2,3)22-13(21)18-8-10(12(19)20)11(9-18)17-23-15(4,5)16(6,7)24-17/h10-11H,8-9H2,1-7H3,(H,19,20)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167739351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).