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

C17H21N3O5 — CID 11883341

IUPAC[(3S,3aR,6R,6aS)-3-(prop-2-enylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESC=CCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccccc1
InChIInChI=1S/C17H21N3O5/c1-2-8-18-16(21)20-12-9-23-15-13(10-24-14(12)15)25-17(22)19-11-6-4-3-5-7-11/h2-7,12-15H,1,8-10H2,(H,19,22)(H2,18,20,21)/t12-,13+,14+,15+/m0/s1
InChIKeyIJRJQCPLCONHCV-GBJTYRQASA-N
MW347.37 g/mol
LogP1.26
Rot. Bonds5

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

[(3S,3aR,6R,6aS)-3-(prop-2-enylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (PubChem CID 11883341) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(prop-2-enylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(prop-2-enylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
PubChem CID11883341
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name[(3S,3aR,6R,6aS)-3-(prop-2-enylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESC=CCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccccc1
InChIInChI=1S/C17H21N3O5/c1-2-8-18-16(21)20-12-9-23-15-13(10-24-14(12)15)25-17(22)19-11-6-4-3-5-7-11/h2-7,12-15H,1,8-10H2,(H,19,22)(H2,18,20,21)/t12-,13+,14+,15+/m0/s1
InChIKeyIJRJQCPLCONHCV-GBJTYRQASA-N
XLogP1.26
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(prop-2-enylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(prop-2-enylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (CID 11883341) is [(3S,3aR,6R,6aS)-3-(prop-2-enylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-3-(prop-2-enylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(prop-2-enylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate is C=CCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccccc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(prop-2-enylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The InChIKey is IJRJQCPLCONHCV-GBJTYRQASA-N. The full InChI is InChI=1S/C17H21N3O5/c1-2-8-18-16(21)20-12-9-23-15-13(10-24-14(12)15)25-17(22)19-11-6-4-3-5-7-11/h2-7,12-15H,1,8-10H2,(H,19,22)(H2,18,20,21)/t12-,13+,14+,15+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(prop-2-enylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
[(3S,3aR,6R,6aS)-3-(prop-2-enylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate has a molecular weight of 347.37 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(prop-2-enylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate is sourced from PubChem (CID 11883341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).