2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide

C20H33N3O4 — CID 155979403

IUPAC2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1CN(C2COC2)[C@@H]2CO[C@@H](CC(=O)N3CCCC3)[C@H]12
InChIInChI=1S/C20H33N3O4/c1-13(2)21-18(24)7-14-9-23(15-10-26-11-15)16-12-27-17(20(14)16)8-19(25)22-5-3-4-6-22/h13-17,20H,3-12H2,1-2H3,(H,21,24)/t14-,16-,17+,20-/m1/s1
InChIKeyIIBCHKZXMWPEML-DFYYWFRZSA-N
MW379.50 g/mol
LogP0.63
Rot. Bonds6

About 2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide

2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide (PubChem CID 155979403) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide
PubChem CID155979403
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[C@@H]1CN(C2COC2)[C@@H]2CO[C@@H](CC(=O)N3CCCC3)[C@H]12
InChIInChI=1S/C20H33N3O4/c1-13(2)21-18(24)7-14-9-23(15-10-26-11-15)16-12-27-17(20(14)16)8-19(25)22-5-3-4-6-22/h13-17,20H,3-12H2,1-2H3,(H,21,24)/t14-,16-,17+,20-/m1/s1
InChIKeyIIBCHKZXMWPEML-DFYYWFRZSA-N
XLogP0.63
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide (CID 155979403) is 2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)C[C@@H]1CN(C2COC2)[C@@H]2CO[C@@H](CC(=O)N3CCCC3)[C@H]12.
What is the InChIKey of 2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide?
The InChIKey is IIBCHKZXMWPEML-DFYYWFRZSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-13(2)21-18(24)7-14-9-23(15-10-26-11-15)16-12-27-17(20(14)16)8-19(25)22-5-3-4-6-22/h13-17,20H,3-12H2,1-2H3,(H,21,24)/t14-,16-,17+,20-/m1/s1.
What are the key properties of 2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide?
2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide has a molecular weight of 379.50 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,4S,6aS)-1-(oxetan-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 155979403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).