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

C18H23N3O6 — CID 11884162

IUPAC[(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
SMILESCCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C18H23N3O6/c1-3-19-17(23)21-13-8-25-16-14(9-26-15(13)16)27-18(24)20-12-6-4-11(5-7-12)10(2)22/h4-7,13-16H,3,8-9H2,1-2H3,(H,20,24)(H2,19,21,23)/t13-,14+,15+,16+/m0/s1
InChIKeyDWQKGHVKWVIWTD-ZJIFWQFVSA-N
MW377.40 g/mol
LogP1.29
Rot. Bonds5

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

[(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate (PubChem CID 11884162) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
PubChem CID11884162
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name[(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
SMILESCCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C18H23N3O6/c1-3-19-17(23)21-13-8-25-16-14(9-26-15(13)16)27-18(24)20-12-6-4-11(5-7-12)10(2)22/h4-7,13-16H,3,8-9H2,1-2H3,(H,20,24)(H2,19,21,23)/t13-,14+,15+,16+/m0/s1
InChIKeyDWQKGHVKWVIWTD-ZJIFWQFVSA-N
XLogP1.29
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate (CID 11884162) is [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-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-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate is CCNC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
The InChIKey is DWQKGHVKWVIWTD-ZJIFWQFVSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-3-19-17(23)21-13-8-25-16-14(9-26-15(13)16)27-18(24)20-12-6-4-11(5-7-12)10(2)22/h4-7,13-16H,3,8-9H2,1-2H3,(H,20,24)(H2,19,21,23)/t13-,14+,15+,16+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate?
[(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate has a molecular weight of 377.40 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 11884162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).