[(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate

C16H22N2O4 — CID 11884650

IUPAC[(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-2-17-16(19)22-13-10-21-14-12(9-20-15(13)14)18-8-11-6-4-3-5-7-11/h3-7,12-15,18H,2,8-10H2,1H3,(H,17,19)/t12-,13+,14+,15+/m0/s1
InChIKeyIVFFSXHYWCRJHU-GBJTYRQASA-N
MW306.36 g/mol
LogP1.06
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate

[(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate (PubChem CID 11884650) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
PubChem CID11884650
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
SMILESCCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccccc1
InChIInChI=1S/C16H22N2O4/c1-2-17-16(19)22-13-10-21-14-12(9-20-15(13)14)18-8-11-6-4-3-5-7-11/h3-7,12-15,18H,2,8-10H2,1H3,(H,17,19)/t12-,13+,14+,15+/m0/s1
InChIKeyIVFFSXHYWCRJHU-GBJTYRQASA-N
XLogP1.06
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate (CID 11884650) is [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate is CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccccc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
The InChIKey is IVFFSXHYWCRJHU-GBJTYRQASA-N. The full InChI is InChI=1S/C16H22N2O4/c1-2-17-16(19)22-13-10-21-14-12(9-20-15(13)14)18-8-11-6-4-3-5-7-11/h3-7,12-15,18H,2,8-10H2,1H3,(H,17,19)/t12-,13+,14+,15+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate?
[(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate has a molecular weight of 306.36 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate is sourced from PubChem (CID 11884650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).