4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid

C17H32BN3O4 — CID 170612296

IUPAC4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid
SMILESO=C(OCC1CCNCC1)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21
InChIInChI=1S/C17H32BN3O4/c22-16(25-12-13-3-8-19-9-4-13)17(6-1-2-7-18(23)24)14-5-10-20-15(14)11-21-17/h13-15,19-21,23-24H,1-12H2/t14-,15-,17+/m0/s1
InChIKeyKUQQODJTVFZTRA-YQQAZPJKSA-N
MW353.27 g/mol
LogP-0.51
Rot. Bonds8

About 4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid

4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid (PubChem CID 170612296) has the molecular formula C17H32BN3O4 and a molecular weight of 353.27 g/mol. Its IUPAC name is 4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid.

Molecular Properties

Compound Name4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid
PubChem CID170612296
Molecular FormulaC17H32BN3O4
Molecular Weight353.27 g/mol
Exact Mass353.25
IUPAC Name4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid
SMILESO=C(OCC1CCNCC1)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21
InChIInChI=1S/C17H32BN3O4/c22-16(25-12-13-3-8-19-9-4-13)17(6-1-2-7-18(23)24)14-5-10-20-15(14)11-21-17/h13-15,19-21,23-24H,1-12H2/t14-,15-,17+/m0/s1
InChIKeyKUQQODJTVFZTRA-YQQAZPJKSA-N
XLogP-0.51
TPSA102.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,4R,6aR)-4-[2-(2,2-dimethylpropanoyloxy)ethoxycarbonyl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid
CID 170612282
4-[(3aS,4R,6aR)-4-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid
CID 170612288
(2S,3R)-2-[[(3aS,4R,6aR)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-4-carbonyl]amino]-3-methylpentanoic acid
CID 174156571
2-[[(3aS,4R,6aR)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-4-carbonyl]amino]-3-methylbutanoic acid
CID 174156575
piperidin-4-ylmethyl piperidine-4-carboxylate
CID 162440838
(3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
CID 174156582
(3aS,4R,6aR)-1-(2-aminopropanoyloxymethoxycarbonyl)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
CID 174156613
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
2-amino-6-borono-2-pyrrolidin-3-ylhexanoic acid
CID 66833419
4-(3-boronopropyl)piperidine-3-carboxylic acid
CID 155793426
2-methylpropyl piperidin-4-ylmethyl carbonate
CID 79338526
[(3R)-pyrrolidin-3-yl]methyl cyclopropanecarboxylate
CID 86319695

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid?
The IUPAC name of 4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid (CID 170612296) is 4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid.
What is the SMILES notation for 4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid?
The canonical SMILES for 4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid is O=C(OCC1CCNCC1)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21.
What is the InChIKey of 4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid?
The InChIKey is KUQQODJTVFZTRA-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H32BN3O4/c22-16(25-12-13-3-8-19-9-4-13)17(6-1-2-7-18(23)24)14-5-10-20-15(14)11-21-17/h13-15,19-21,23-24H,1-12H2/t14-,15-,17+/m0/s1.
What are the key properties of 4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid?
4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid has a molecular weight of 353.27 g/mol, XLogP of -0.51, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid is sourced from PubChem (CID 170612296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).