[(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate

C21H22N2O6 — CID 11883318

IUPAC[(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESCOc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H22N2O6/c1-26-15-9-7-13(8-10-15)20(24)23-16-11-27-19-17(12-28-18(16)19)29-21(25)22-14-5-3-2-4-6-14/h2-10,16-19H,11-12H2,1H3,(H,22,25)(H,23,24)/t16-,17+,18+,19+/m0/s1
InChIKeyJIJKPSILQCNJIM-WJFTUGDTSA-N
MW398.42 g/mol
LogP2.21
Rot. Bonds5

About [(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate

[(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (PubChem CID 11883318) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)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-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
PubChem CID11883318
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
SMILESCOc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H22N2O6/c1-26-15-9-7-13(8-10-15)20(24)23-16-11-27-19-17(12-28-18(16)19)29-21(25)22-14-5-3-2-4-6-14/h2-10,16-19H,11-12H2,1H3,(H,22,25)(H,23,24)/t16-,17+,18+,19+/m0/s1
InChIKeyJIJKPSILQCNJIM-WJFTUGDTSA-N
XLogP2.21
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate with MolForge

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Related Compounds

(3-Methoxy-phenyl)-carbamic acid (3S*,4S*)-4-({isopropyl-[4-methoxy-3-(3-methoxy-propoxy)-benzoyl]-amino}-methyl)-pyrrolidin-3-yl ester
CID 59272046
[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]carbamate
CID 118730140
N-(4-{[(4-methoxybenzyl)amino]carbonyl}phenyl)tetrahydrofuran-2-carboxamide
CID 3239511
Ronactolol
CID 65824
3,4,5-trimethoxy-N-(4-{[(tetrahydro-2-furanylmethyl)amino]carbonyl}phenyl)benzamide
CID 2973420
2-[(4-methoxybenzoyl)amino]-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2941677
[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 11884019
N-[[(5S)-3-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 16655158
tert-butyl (4S)-2,2-dimethyl-4-[[4-(phenylcarbamoyl)phenoxy]methyl]-1,3-oxazolidine-3-carboxylate
CID 145960653
US9790230, Example 17
CID 118695713
US9790230, Example 28
CID 118859486
[2-(N-methylanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 2494655

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)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-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate (CID 11883318) is [(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)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-[(4-methoxybenzoyl)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-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate is COc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccccc2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
The InChIKey is JIJKPSILQCNJIM-WJFTUGDTSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-26-15-9-7-13(8-10-15)20(24)23-16-11-27-19-17(12-28-18(16)19)29-21(25)22-14-5-3-2-4-6-14/h2-10,16-19H,11-12H2,1H3,(H,22,25)(H,23,24)/t16-,17+,18+,19+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate?
[(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate has a molecular weight of 398.42 g/mol, XLogP of 2.21, 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-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate is sourced from PubChem (CID 11883318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).