methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate

C24H39NO6 — CID 58262850

IUPACmethyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC(C)(C)OC2CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C24H39NO6/c1-23(2,3)31-19(26)12-16(15-10-8-7-9-11-15)21(27)25-14-18-17(13-24(4,5)30-18)20(25)22(28)29-6/h15-18,20H,7-14H2,1-6H3/t16-,17-,18?,20-/m0/s1
InChIKeyIPQUMVOJDLHRNO-SPYBRQBASA-N
MW437.58 g/mol
LogP3.48
Rot. Bonds5

About methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate

methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate (PubChem CID 58262850) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
PubChem CID58262850
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Namemethyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC(C)(C)OC2CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C24H39NO6/c1-23(2,3)31-19(26)12-16(15-10-8-7-9-11-15)21(27)25-14-18-17(13-24(4,5)30-18)20(25)22(28)29-6/h15-18,20H,7-14H2,1-6H3/t16-,17-,18?,20-/m0/s1
InChIKeyIPQUMVOJDLHRNO-SPYBRQBASA-N
XLogP3.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate with MolForge

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Related Compounds

methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 57841928
(3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylic acid
CID 58262788
methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate
CID 58311027
methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 58908466
(3aS,4R,7S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 60015667
methyl (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 68052964
5-O-tert-butyl 4-O-methyl 2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate
CID 68998669
5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate
CID 90084850
(3aS,4S,7R,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 91467282
methyl (4S,6aR)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 117744648
ethyl (3S,3aS,6aR)-6-hydroxy-2-[(2S)-4-oxo-2-propan-2-yl-4-propan-2-yloxybutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 161840208
2-O-tert-butyl 1-O-methyl (1R,3aS,4R,7S,7aR)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1,2-dicarboxylate
CID 171108476

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate?
The IUPAC name of methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate (CID 58262850) is methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate.
What is the SMILES notation for methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate?
The canonical SMILES for methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate is COC(=O)[C@@H]1[C@H]2CC(C)(C)OC2CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate?
The InChIKey is IPQUMVOJDLHRNO-SPYBRQBASA-N. The full InChI is InChI=1S/C24H39NO6/c1-23(2,3)31-19(26)12-16(15-10-8-7-9-11-15)21(27)25-14-18-17(13-24(4,5)30-18)20(25)22(28)29-6/h15-18,20H,7-14H2,1-6H3/t16-,17-,18?,20-/m0/s1.
What are the key properties of methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate?
methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate has a molecular weight of 437.58 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate is sourced from PubChem (CID 58262850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).