[(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate

C21H28N2O5 — CID 163164889

IUPAC[(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
SMILESCc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3OC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H28N2O5/c1-13-7-9-14(10-8-13)20(24)23-16-11-26-19-17(12-27-18(16)19)28-21(25)22-15-5-3-2-4-6-15/h7-10,15-19H,2-6,11-12H2,1H3,(H,22,25)(H,23,24)/t16-,17-,18-,19+/m1/s1
InChIKeySIUGXYOYJVIPQF-MKXGPGLRSA-N
MW388.46 g/mol
LogP2.32
Rot. Bonds4

About [(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate

[(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate (PubChem CID 163164889) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
PubChem CID163164889
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
SMILESCc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3OC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H28N2O5/c1-13-7-9-14(10-8-13)20(24)23-16-11-26-19-17(12-27-18(16)19)28-21(25)22-15-5-3-2-4-6-15/h7-10,15-19H,2-6,11-12H2,1H3,(H,22,25)(H,23,24)/t16-,17-,18-,19+/m1/s1
InChIKeySIUGXYOYJVIPQF-MKXGPGLRSA-N
XLogP2.32
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate with MolForge

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Related Compounds

[(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
[3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 73133010
[(3S,3aR,6R,6aS)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884156
methyl 4-[[(3S,3aR,6S,6aR)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate
CID 90285975
methyl 4-[[(3S,3aR,6S,6aS)-3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzoate
CID 90285974
[(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
N-cyclooctyl-4-methylbenzamide
CID 3995245
[3-(cyclohexylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 74700476
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(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
[(3S,3aR,6R,6aS)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884147

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate?
The IUPAC name of [(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) is [(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate?
The canonical SMILES for [(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate is Cc1ccc(C(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3OC(=O)NC2CCCCC2)cc1.
What is the InChIKey of [(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate?
The InChIKey is SIUGXYOYJVIPQF-MKXGPGLRSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-13-7-9-14(10-8-13)20(24)23-16-11-26-19-17(12-27-18(16)19)28-21(25)22-15-5-3-2-4-6-15/h7-10,15-19H,2-6,11-12H2,1H3,(H,22,25)(H,23,24)/t16-,17-,18-,19+/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate?
[(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate has a molecular weight of 388.46 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 163164889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).