ethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate

C21H37N3O5Si — CID 101061554

IUPACethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc([C@@H]2N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c1N
InChIInChI=1S/C21H37N3O5Si/c1-9-26-19(25)16-14(22)12(10-23-16)15-18-17(28-21(5,6)29-18)13(24-15)11-27-30(7,8)20(2,3)4/h10,13,15,17-18,23-24H,9,11,22H2,1-8H3/t13-,15+,17-,18+/m1/s1
InChIKeyAIAPGNAQNDXQRJ-SIUPPRGNSA-N
MW439.63 g/mol
LogP3.33
Rot. Bonds6

About ethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate

ethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate (PubChem CID 101061554) has the molecular formula C21H37N3O5Si and a molecular weight of 439.63 g/mol. Its IUPAC name is ethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate
PubChem CID101061554
Molecular FormulaC21H37N3O5Si
Molecular Weight439.63 g/mol
Exact Mass439.25
IUPAC Nameethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc([C@@H]2N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c1N
InChIInChI=1S/C21H37N3O5Si/c1-9-26-19(25)16-14(22)12(10-23-16)15-18-17(28-21(5,6)29-18)13(24-15)11-27-30(7,8)20(2,3)4/h10,13,15,17-18,23-24H,9,11,22H2,1-8H3/t13-,15+,17-,18+/m1/s1
InChIKeyAIAPGNAQNDXQRJ-SIUPPRGNSA-N
XLogP3.33
TPSA107.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate (CID 101061554) is ethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc([C@@H]2N[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c1N.
What is the InChIKey of ethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate?
The InChIKey is AIAPGNAQNDXQRJ-SIUPPRGNSA-N. The full InChI is InChI=1S/C21H37N3O5Si/c1-9-26-19(25)16-14(22)12(10-23-16)15-18-17(28-21(5,6)29-18)13(24-15)11-27-30(7,8)20(2,3)4/h10,13,15,17-18,23-24H,9,11,22H2,1-8H3/t13-,15+,17-,18+/m1/s1.
What are the key properties of ethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate?
ethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate has a molecular weight of 439.63 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3aS,4S,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-amino-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 101061554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).