(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

C23H37NO6 — CID 58262788

IUPAC(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
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)N1CC2OC(C)(C)C[C@@H]2[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C23H37NO6/c1-22(2,3)30-18(25)11-15(14-9-7-6-8-10-14)20(26)24-13-17-16(19(24)21(27)28)12-23(4,5)29-17/h14-17,19H,6-13H2,1-5H3,(H,27,28)/t15-,16-,17?,19-/m0/s1
InChIKeyGENPOSPXXDLALH-JYDALHQQSA-N
MW423.55 g/mol
LogP3.39
Rot. Bonds5

About (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

(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 (PubChem CID 58262788) has the molecular formula C23H37NO6 and a molecular weight of 423.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58262788
Molecular FormulaC23H37NO6
Molecular Weight423.55 g/mol
Exact Mass423.26
IUPAC Name(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
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)N1CC2OC(C)(C)C[C@@H]2[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C23H37NO6/c1-22(2,3)30-18(25)11-15(14-9-7-6-8-10-14)20(26)24-13-17-16(19(24)21(27)28)12-23(4,5)29-17/h14-17,19H,6-13H2,1-5H3,(H,27,28)/t15-,16-,17?,19-/m0/s1
InChIKeyGENPOSPXXDLALH-JYDALHQQSA-N
XLogP3.39
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)C[C@H](C(=O)N1CC2OC(C)(C)C[C@@H]2[C@H]1C(=O)O)C1CCCCC1.
What is the InChIKey of (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?
The InChIKey is GENPOSPXXDLALH-JYDALHQQSA-N. The full InChI is InChI=1S/C23H37NO6/c1-22(2,3)30-18(25)11-15(14-9-7-6-8-10-14)20(26)24-13-17-16(19(24)21(27)28)12-23(4,5)29-17/h14-17,19H,6-13H2,1-5H3,(H,27,28)/t15-,16-,17?,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.55 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58262788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).