(Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide

C17H32N2O5Si — CID 90176398

IUPAC(Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)NC(/C(=C/O)C(N)=O)[C@@H]2O1
InChIInChI=1S/C17H32N2O5Si/c1-16(2,3)25(6,7)22-9-11-13-14(24-17(4,5)23-13)12(19-11)10(8-20)15(18)21/h8,11-14,19-20H,9H2,1-7H3,(H2,18,21)/b10-8-/t11-,12?,13-,14+/m1/s1
InChIKeyZWZHTTTYVNWEDF-OPFULBKOSA-N
MW372.54 g/mol
LogP1.80
Rot. Bonds5

About (Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide

(Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide (PubChem CID 90176398) has the molecular formula C17H32N2O5Si and a molecular weight of 372.54 g/mol. Its IUPAC name is (Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide
PubChem CID90176398
Molecular FormulaC17H32N2O5Si
Molecular Weight372.54 g/mol
Exact Mass372.21
IUPAC Name(Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)NC(/C(=C/O)C(N)=O)[C@@H]2O1
InChIInChI=1S/C17H32N2O5Si/c1-16(2,3)25(6,7)22-9-11-13-14(24-17(4,5)23-13)12(19-11)10(8-20)15(18)21/h8,11-14,19-20H,9H2,1-7H3,(H2,18,21)/b10-8-/t11-,12?,13-,14+/m1/s1
InChIKeyZWZHTTTYVNWEDF-OPFULBKOSA-N
XLogP1.80
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide?
The IUPAC name of (Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide (CID 90176398) is (Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide.
What is the SMILES notation for (Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide?
The canonical SMILES for (Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide is CC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)NC(/C(=C/O)C(N)=O)[C@@H]2O1.
What is the InChIKey of (Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide?
The InChIKey is ZWZHTTTYVNWEDF-OPFULBKOSA-N. The full InChI is InChI=1S/C17H32N2O5Si/c1-16(2,3)25(6,7)22-9-11-13-14(24-17(4,5)23-13)12(19-11)10(8-20)15(18)21/h8,11-14,19-20H,9H2,1-7H3,(H2,18,21)/b10-8-/t11-,12?,13-,14+/m1/s1.
What are the key properties of (Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide?
(Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide has a molecular weight of 372.54 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3aS,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-hydroxyprop-2-enamide is sourced from PubChem (CID 90176398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).