methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate

C18H22N2O7 — CID 11885943

IUPACmethyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
SMILESCCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C18H22N2O7/c1-3-19-18(23)27-13-9-26-14-12(8-25-15(13)14)20-16(21)10-5-4-6-11(7-10)17(22)24-2/h4-7,12-15H,3,8-9H2,1-2H3,(H,19,23)(H,20,21)/t12-,13+,14+,15+/m0/s1
InChIKeyFVDQLCNFSWKIAG-GBJTYRQASA-N
MW378.38 g/mol
LogP0.48
Rot. Bonds5

About methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate

methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate (PubChem CID 11885943) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
PubChem CID11885943
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Namemethyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
SMILESCCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C18H22N2O7/c1-3-19-18(23)27-13-9-26-14-12(8-25-15(13)14)20-16(21)10-5-4-6-11(7-10)17(22)24-2/h4-7,12-15H,3,8-9H2,1-2H3,(H,19,23)(H,20,21)/t12-,13+,14+,15+/m0/s1
InChIKeyFVDQLCNFSWKIAG-GBJTYRQASA-N
XLogP0.48
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate with MolForge

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Related Compounds

[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11884115
[(3S,3aS,6S,6aS)-3-(phenylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162850772
[(3S,3aS,6S,6aS)-3-[(2-thiophen-2-ylacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 163123264
methyl 3-[[6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 74685814
[(3S,3aS,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162986917
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-ethoxybenzamide
CID 155914260
[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamothioylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 11867403
(3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) N-(4-methoxyphenyl)carbamate
CID 73133190
[(3R,3aR,6R,6aR)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 162805470
methyl 3-[[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamothioylamino]benzoate
CID 11867367
[3-[(4-propan-2-ylphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 73133262
[(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 163164889

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate (CID 11885943) is methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate is CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
The InChIKey is FVDQLCNFSWKIAG-GBJTYRQASA-N. The full InChI is InChI=1S/C18H22N2O7/c1-3-19-18(23)27-13-9-26-14-12(8-25-15(13)14)20-16(21)10-5-4-6-11(7-10)17(22)24-2/h4-7,12-15H,3,8-9H2,1-2H3,(H,19,23)(H,20,21)/t12-,13+,14+,15+/m0/s1.
What are the key properties of methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate?
methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate has a molecular weight of 378.38 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S,3aR,6R,6aS)-6-(ethylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 11885943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).