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

C19H26N2O5 — CID 11883328

IUPAC[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESCCC(CC)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccccc1
InChIInChI=1S/C19H26N2O5/c1-3-12(4-2)18(22)21-14-10-24-17-15(11-25-16(14)17)26-19(23)20-13-8-6-5-7-9-13/h5-9,12,14-17H,3-4,10-11H2,1-2H3,(H,20,23)(H,21,22)/t14-,15+,16+,17+/m0/s1
InChIKeyDHOXLUCHQWVEAQ-YLFCFFPRSA-N
MW362.43 g/mol
LogP2.32
Rot. Bonds6

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

[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (PubChem CID 11883328) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
PubChem CID11883328
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESCCC(CC)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccccc1
InChIInChI=1S/C19H26N2O5/c1-3-12(4-2)18(22)21-14-10-24-17-15(11-25-16(14)17)26-19(23)20-13-8-6-5-7-9-13/h5-9,12,14-17H,3-4,10-11H2,1-2H3,(H,20,23)(H,21,22)/t14-,15+,16+,17+/m0/s1
InChIKeyDHOXLUCHQWVEAQ-YLFCFFPRSA-N
XLogP2.32
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883398
[(3S,3aR,6R,6aS)-3-(ethylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11883404
[(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 11884083
[(3S,3aR,6R,6aS)-3-[(4-propan-2-ylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11884131
[(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883331
(3R,3aS,6S)-6-aminohexahydrofuro[3,2-b]furan-3-yl 3-fluorophenylcarbamate
CID 51136234
2-[[(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 11883278
[(3S,3aR,6R,6aS)-3-(cyclopropanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883323
[(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883329
[(3S,3aR,6R,6aS)-3-(cyclobutanecarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 11883995
[(3S,3aR,6R,6aS)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-propan-2-ylphenyl)carbamate
CID 11884093
[(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884146

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (CID 11883328) is [(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-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-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate is CCC(CC)C(=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-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The InChIKey is DHOXLUCHQWVEAQ-YLFCFFPRSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-3-12(4-2)18(22)21-14-10-24-17-15(11-25-16(14)17)26-19(23)20-13-8-6-5-7-9-13/h5-9,12,14-17H,3-4,10-11H2,1-2H3,(H,20,23)(H,21,22)/t14-,15+,16+,17+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate has a molecular weight of 362.43 g/mol, XLogP of 2.32, 6 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-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate is sourced from PubChem (CID 11883328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).