[(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate

C19H22N2O6 — CID 11884152

IUPAC[(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)C2CC2)cc1
InChIInChI=1S/C19H22N2O6/c1-10(22)11-4-6-13(7-5-11)20-19(24)27-15-9-26-16-14(8-25-17(15)16)21-18(23)12-2-3-12/h4-7,12,14-17H,2-3,8-9H2,1H3,(H,20,24)(H,21,23)/t14-,15+,16+,17+/m0/s1
InChIKeyZZBBTDWDFKLHMB-YLFCFFPRSA-N
MW374.39 g/mol
LogP1.50
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate

[(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate (PubChem CID 11884152) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 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-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
PubChem CID11884152
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name[(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)C2CC2)cc1
InChIInChI=1S/C19H22N2O6/c1-10(22)11-4-6-13(7-5-11)20-19(24)27-15-9-26-16-14(8-25-17(15)16)21-18(23)12-2-3-12/h4-7,12,14-17H,2-3,8-9H2,1H3,(H,20,24)(H,21,23)/t14-,15+,16+,17+/m0/s1
InChIKeyZZBBTDWDFKLHMB-YLFCFFPRSA-N
XLogP1.50
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(4-acetylphenyl)carbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate (CID 11884152) is [(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate.
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-(4-acetylphenyl)carbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)C2CC2)cc1.
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-(4-acetylphenyl)carbamate?
The InChIKey is ZZBBTDWDFKLHMB-YLFCFFPRSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-10(22)11-4-6-13(7-5-11)20-19(24)27-15-9-26-16-14(8-25-17(15)16)21-18(23)12-2-3-12/h4-7,12,14-17H,2-3,8-9H2,1H3,(H,20,24)(H,21,23)/t14-,15+,16+,17+/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-(4-acetylphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate has a molecular weight of 374.39 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-acetylphenyl)carbamate is sourced from PubChem (CID 11884152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).