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

C13H16N2O4 — CID 11884321

IUPAC[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESN[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccccc1
InChIInChI=1S/C13H16N2O4/c14-9-6-17-12-10(7-18-11(9)12)19-13(16)15-8-4-2-1-3-5-8/h1-5,9-12H,6-7,14H2,(H,15,16)/t9-,10+,11+,12+/m0/s1
InChIKeyKCHJVZDXMMIWQG-IRCOFANPSA-N
MW264.28 g/mol
LogP0.73
Rot. Bonds2

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

[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (PubChem CID 11884321) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
PubChem CID11884321
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESN[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)Nc1ccccc1
InChIInChI=1S/C13H16N2O4/c14-9-6-17-12-10(7-18-11(9)12)19-13(16)15-8-4-2-1-3-5-8/h1-5,9-12H,6-7,14H2,(H,15,16)/t9-,10+,11+,12+/m0/s1
InChIKeyKCHJVZDXMMIWQG-IRCOFANPSA-N
XLogP0.73
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Isosorbide-di-phenylcarbamate
CID 46232722
[(3S,3aR,6R,6aS)-3-[(4-fluorophenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883353
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate
CID 25133944
[(3S,3aR,6R,6aS)-3-[[4-(dimethylamino)phenyl]carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11867480
[(3S,3aR,6R,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883331
[(3S,3aR,6R,6aS)-3-(phenylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 40467577
(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-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883328
[(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-(phenylcarbamothioylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 40467579

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (CID 11884321) is [(3S,3aR,6R,6aS)-3-amino-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-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate is 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-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The InChIKey is KCHJVZDXMMIWQG-IRCOFANPSA-N. The full InChI is InChI=1S/C13H16N2O4/c14-9-6-17-12-10(7-18-11(9)12)19-13(16)15-8-4-2-1-3-5-8/h1-5,9-12H,6-7,14H2,(H,15,16)/t9-,10+,11+,12+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
[(3S,3aR,6R,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate has a molecular weight of 264.28 g/mol, XLogP of 0.73, 2 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-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate is sourced from PubChem (CID 11884321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).