(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one

C20H37NO4 — CID 71004168

IUPAC(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one
SMILESCC[C@H](C)[C@H](C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(C)=O)OC
InChIInChI=1S/C20H37NO4/c1-8-13(2)14(3)18(24-6)12-19(23)21-11-9-10-17(21)20(25-7)15(4)16(5)22/h13-15,17-18,20H,8-12H2,1-7H3/t13-,14-,15-,17-,18+,20+/m0/s1
InChIKeyMSZMZHIKKISSAC-ASURLCBNSA-N
MW355.52 g/mol
LogP3.30
Rot. Bonds10

About (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one

(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one (PubChem CID 71004168) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one.

Molecular Properties

Compound Name(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one
PubChem CID71004168
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Name(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one
SMILESCC[C@H](C)[C@H](C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(C)=O)OC
InChIInChI=1S/C20H37NO4/c1-8-13(2)14(3)18(24-6)12-19(23)21-11-9-10-17(21)20(25-7)15(4)16(5)22/h13-15,17-18,20H,8-12H2,1-7H3/t13-,14-,15-,17-,18+,20+/m0/s1
InChIKeyMSZMZHIKKISSAC-ASURLCBNSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one?
The IUPAC name of (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one (CID 71004168) is (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one.
What is the SMILES notation for (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one?
The canonical SMILES for (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one is CC[C@H](C)[C@H](C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(C)=O)OC.
What is the InChIKey of (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one?
The InChIKey is MSZMZHIKKISSAC-ASURLCBNSA-N. The full InChI is InChI=1S/C20H37NO4/c1-8-13(2)14(3)18(24-6)12-19(23)21-11-9-10-17(21)20(25-7)15(4)16(5)22/h13-15,17-18,20H,8-12H2,1-7H3/t13-,14-,15-,17-,18+,20+/m0/s1.
What are the key properties of (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one?
(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one has a molecular weight of 355.52 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-4,5-dimethylheptan-1-one is sourced from PubChem (CID 71004168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).