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

C17H31BN2O7 — CID 170612288

IUPAC4-[(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
SMILESCC(C)OC(=O)OC(C)OC(=O)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21
InChIInChI=1S/C17H31BN2O7/c1-11(2)25-16(22)27-12(3)26-15(21)17(7-4-5-8-18(23)24)13-6-9-19-14(13)10-20-17/h11-14,19-20,23-24H,4-10H2,1-3H3/t12?,13-,14-,17+/m0/s1
InChIKeyHPQWBFVNHRSQIP-OBMGEXRDSA-N
MW386.25 g/mol
LogP0.40
Rot. Bonds9

About 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

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 (PubChem CID 170612288) has the molecular formula C17H31BN2O7 and a molecular weight of 386.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID170612288
Molecular FormulaC17H31BN2O7
Molecular Weight386.25 g/mol
Exact Mass386.22
IUPAC Name4-[(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
SMILESCC(C)OC(=O)OC(C)OC(=O)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21
InChIInChI=1S/C17H31BN2O7/c1-11(2)25-16(22)27-12(3)26-15(21)17(7-4-5-8-18(23)24)13-6-9-19-14(13)10-20-17/h11-14,19-20,23-24H,4-10H2,1-3H3/t12?,13-,14-,17+/m0/s1
InChIKeyHPQWBFVNHRSQIP-OBMGEXRDSA-N
XLogP0.40
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
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
(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
(3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
CID 174156552
(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
(1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 164618604
(2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 153335136
2-methyl-1-(3-methylpyrrolidin-2-yl)propan-1-one
CID 21338998
pyrrolidin-2-ylmethyl 2-methylpropanoate
CID 20612613
(2R,5S)-2-(3-boronopropyl)-1,4-diazocane-5-carboxylic acid
CID 174137011

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)OC(C)OC(=O)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is HPQWBFVNHRSQIP-OBMGEXRDSA-N. The full InChI is InChI=1S/C17H31BN2O7/c1-11(2)25-16(22)27-12(3)26-15(21)17(7-4-5-8-18(23)24)13-6-9-19-14(13)10-20-17/h11-14,19-20,23-24H,4-10H2,1-3H3/t12?,13-,14-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 386.25 g/mol, XLogP of 0.40, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170612288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).