(2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one

C26H37NO3 — CID 10764128

IUPAC(2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)C=C1[C@H]1CCN([C@H](C)c2ccccc2)C1
InChIInChI=1S/C26H37NO3/c1-17(2)22-11-10-18(3)14-24(22)29-26-23(15-25(28)30-26)21-12-13-27(16-21)19(4)20-8-6-5-7-9-20/h5-9,15,17-19,21-22,24,26H,10-14,16H2,1-4H3/t18-,19-,21+,22+,24-,26+/m1/s1
InChIKeyXIVHRPWKKZYSKR-GNXVTHQGSA-N
MW411.59 g/mol
LogP5.36
Rot. Bonds6

About (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one

(2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one (PubChem CID 10764128) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one
PubChem CID10764128
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name(2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)C=C1[C@H]1CCN([C@H](C)c2ccccc2)C1
InChIInChI=1S/C26H37NO3/c1-17(2)22-11-10-18(3)14-24(22)29-26-23(15-25(28)30-26)21-12-13-27(16-21)19(4)20-8-6-5-7-9-20/h5-9,15,17-19,21-22,24,26H,10-14,16H2,1-4H3/t18-,19-,21+,22+,24-,26+/m1/s1
InChIKeyXIVHRPWKKZYSKR-GNXVTHQGSA-N
XLogP5.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one (CID 10764128) is (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)C=C1[C@H]1CCN([C@H](C)c2ccccc2)C1.
What is the InChIKey of (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one?
The InChIKey is XIVHRPWKKZYSKR-GNXVTHQGSA-N. The full InChI is InChI=1S/C26H37NO3/c1-17(2)22-11-10-18(3)14-24(22)29-26-23(15-25(28)30-26)21-12-13-27(16-21)19(4)20-8-6-5-7-9-20/h5-9,15,17-19,21-22,24,26H,10-14,16H2,1-4H3/t18-,19-,21+,22+,24-,26+/m1/s1.
What are the key properties of (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one?
(2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one has a molecular weight of 411.59 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]-2H-furan-5-one is sourced from PubChem (CID 10764128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).