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

C18H33BN2O6 — CID 170612282

IUPAC4-[(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
SMILESCC(C)(C)C(=O)OCCOC(=O)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21
InChIInChI=1S/C18H33BN2O6/c1-17(2,3)15(22)26-10-11-27-16(23)18(7-4-5-8-19(24)25)13-6-9-20-14(13)12-21-18/h13-14,20-21,24-25H,4-12H2,1-3H3/t13-,14-,18+/m0/s1
InChIKeyIBVQOAMTPNHBLY-SUNYJGFJSA-N
MW384.28 g/mol
LogP0.08
Rot. Bonds9

About 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

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 (PubChem CID 170612282) has the molecular formula C18H33BN2O6 and a molecular weight of 384.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID170612282
Molecular FormulaC18H33BN2O6
Molecular Weight384.28 g/mol
Exact Mass384.24
IUPAC Name4-[(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
SMILESCC(C)(C)C(=O)OCCOC(=O)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21
InChIInChI=1S/C18H33BN2O6/c1-17(2,3)15(22)26-10-11-27-16(23)18(7-4-5-8-19(24)25)13-6-9-20-14(13)12-21-18/h13-14,20-21,24-25H,4-12H2,1-3H3/t13-,14-,18+/m0/s1
InChIKeyIBVQOAMTPNHBLY-SUNYJGFJSA-N
XLogP0.08
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(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-(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
2-piperidin-4-yloxyethyl 2,2-dimethylpropanoate
CID 174833207
2-[(3S)-pyrrolidin-3-yl]ethyl 2,2-dimethylpropanoate
CID 174748022
(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
2-(2,2-dimethylpropanoyloxy)ethyl 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 90159965
2-(piperidin-4-ylmethylamino)ethyl 2,2-dimethylpropanoate
CID 174656912
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)OCCOC(=O)[C@]1(CCCCB(O)O)NC[C@@H]2NCC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is IBVQOAMTPNHBLY-SUNYJGFJSA-N. The full InChI is InChI=1S/C18H33BN2O6/c1-17(2,3)15(22)26-10-11-27-16(23)18(7-4-5-8-19(24)25)13-6-9-20-14(13)12-21-18/h13-14,20-21,24-25H,4-12H2,1-3H3/t13-,14-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 384.28 g/mol, XLogP of 0.08, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170612282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).