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

C17H20N2O5 — CID 11883323

IUPAC[(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)C1CC1
InChIInChI=1S/C17H20N2O5/c20-16(10-6-7-10)19-12-8-22-15-13(9-23-14(12)15)24-17(21)18-11-4-2-1-3-5-11/h1-5,10,12-15H,6-9H2,(H,18,21)(H,19,20)/t12-,13+,14+,15+/m0/s1
InChIKeyBTFCMSHCFWHTPZ-GBJTYRQASA-N
MW332.36 g/mol
LogP1.30
Rot. Bonds4

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

[(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (PubChem CID 11883323) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
PubChem CID11883323
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name[(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)C1CC1
InChIInChI=1S/C17H20N2O5/c20-16(10-6-7-10)19-12-8-22-15-13(9-23-14(12)15)24-17(21)18-11-4-2-1-3-5-11/h1-5,10,12-15H,6-9H2,(H,18,21)(H,19,20)/t12-,13+,14+,15+/m0/s1
InChIKeyBTFCMSHCFWHTPZ-GBJTYRQASA-N
XLogP1.30
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (CID 11883323) is [(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-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-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate is O=C(Nc1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)C1CC1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The InChIKey is BTFCMSHCFWHTPZ-GBJTYRQASA-N. The full InChI is InChI=1S/C17H20N2O5/c20-16(10-6-7-10)19-12-8-22-15-13(9-23-14(12)15)24-17(21)18-11-4-2-1-3-5-11/h1-5,10,12-15H,6-9H2,(H,18,21)(H,19,20)/t12-,13+,14+,15+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
[(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate has a molecular weight of 332.36 g/mol, XLogP of 1.30, 4 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-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate is sourced from PubChem (CID 11883323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).