[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid

C15H28BN3O5 — CID 69464162

IUPAC[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)N1CCC[C@H]1B(O)O)[C@H]1CCNC1
InChIInChI=1S/C15H28BN3O5/c1-15(2,3)24-14(21)19(11-6-7-17-9-11)10-13(20)18-8-4-5-12(18)16(22)23/h11-12,17,22-23H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyGIESFWNABLKDPK-RYUDHWBXSA-N
MW341.22 g/mol
LogP-0.41
Rot. Bonds4

About [(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 69464162) has the molecular formula C15H28BN3O5 and a molecular weight of 341.22 g/mol. Its IUPAC name is [(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID69464162
Molecular FormulaC15H28BN3O5
Molecular Weight341.22 g/mol
Exact Mass341.21
IUPAC Name[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)N1CCC[C@H]1B(O)O)[C@H]1CCNC1
InChIInChI=1S/C15H28BN3O5/c1-15(2,3)24-14(21)19(11-6-7-17-9-11)10-13(20)18-8-4-5-12(18)16(22)23/h11-12,17,22-23H,4-10H2,1-3H3/t11-,12-/m0/s1
InChIKeyGIESFWNABLKDPK-RYUDHWBXSA-N
XLogP-0.41
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-fluoroethyl)-N-[(3R)-pyrrolidin-3-yl]carbamate
CID 87304052
tert-butyl N-(3-fluoropropyl)-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 58365097
[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]boronic acid
CID 46856373
tert-butyl N-cyclobutyl-N-[(3R)-pyrrolidin-3-yl]carbamate
CID 167504034
tert-butyl N-(2,2-difluoroethyl)-N-piperidin-3-ylcarbamate
CID 84711204
1-[2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]azetidine-2-carboxylic acid
CID 22716025
tert-butyl N-(azepan-3-yl)-N-(2,2,2-trifluoroethyl)carbamate
CID 141103196
tert-butyl N-(cyclohexylmethyl)-N-piperidin-4-ylcarbamate
CID 22120289
tert-butyl N-propan-2-yl-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 66569336
methyl 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67008317
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
tert-butyl N-(1-methylcyclopropyl)-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 167504165

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid (CID 69464162) is [(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid is CC(C)(C)OC(=O)N(CC(=O)N1CCC[C@H]1B(O)O)[C@H]1CCNC1.
What is the InChIKey of [(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is GIESFWNABLKDPK-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H28BN3O5/c1-15(2,3)24-14(21)19(11-6-7-17-9-11)10-13(20)18-8-4-5-12(18)16(22)23/h11-12,17,22-23H,4-10H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of [(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 341.22 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(3S)-pyrrolidin-3-yl]amino]acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 69464162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).