[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate

C19H31NO5S — CID 99814945

IUPAC[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC[C@@H]1CC(=O)N(C2CC2)C1)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C19H31NO5S/c1-13(2)18(26(23,24)16-6-4-3-5-7-16)19(22)25-12-14-10-17(21)20(11-14)15-8-9-15/h13-16,18H,3-12H2,1-2H3/t14-,18+/m1/s1
InChIKeySNSARPKHEXEODR-KDOFPFPSSA-N
MW385.53 g/mol
LogP2.31
Rot. Bonds7

About [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate

[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate (PubChem CID 99814945) has the molecular formula C19H31NO5S and a molecular weight of 385.53 g/mol. Its IUPAC name is [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate.

Molecular Properties

Compound Name[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate
PubChem CID99814945
Molecular FormulaC19H31NO5S
Molecular Weight385.53 g/mol
Exact Mass385.19
IUPAC Name[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC[C@@H]1CC(=O)N(C2CC2)C1)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C19H31NO5S/c1-13(2)18(26(23,24)16-6-4-3-5-7-16)19(22)25-12-14-10-17(21)20(11-14)15-8-9-15/h13-16,18H,3-12H2,1-2H3/t14-,18+/m1/s1
InChIKeySNSARPKHEXEODR-KDOFPFPSSA-N
XLogP2.31
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate?
The IUPAC name of [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate (CID 99814945) is [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate.
What is the SMILES notation for [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate?
The canonical SMILES for [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate is CC(C)[C@@H](C(=O)OC[C@@H]1CC(=O)N(C2CC2)C1)S(=O)(=O)C1CCCCC1.
What is the InChIKey of [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate?
The InChIKey is SNSARPKHEXEODR-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H31NO5S/c1-13(2)18(26(23,24)16-6-4-3-5-7-16)19(22)25-12-14-10-17(21)20(11-14)15-8-9-15/h13-16,18H,3-12H2,1-2H3/t14-,18+/m1/s1.
What are the key properties of [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate?
[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate has a molecular weight of 385.53 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl (2S)-2-cyclohexylsulfonyl-3-methylbutanoate is sourced from PubChem (CID 99814945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).