(5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one

C17H31NO3 — CID 165140880

IUPAC(5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one
SMILESCC[C@H](C)CCCC(=O)N1CCC[C@H]1[C@@H](CC(C)=O)OC
InChIInChI=1S/C17H31NO3/c1-5-13(2)8-6-10-17(20)18-11-7-9-15(18)16(21-4)12-14(3)19/h13,15-16H,5-12H2,1-4H3/t13-,15-,16+/m0/s1
InChIKeyNXYBIRFYUYPSLC-CWRNSKLLSA-N
MW297.44 g/mol
LogP3.19
Rot. Bonds9

About (5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one

(5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one (PubChem CID 165140880) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is (5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one.

Molecular Properties

Compound Name(5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one
PubChem CID165140880
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name(5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one
SMILESCC[C@H](C)CCCC(=O)N1CCC[C@H]1[C@@H](CC(C)=O)OC
InChIInChI=1S/C17H31NO3/c1-5-13(2)8-6-10-17(20)18-11-7-9-15(18)16(21-4)12-14(3)19/h13,15-16H,5-12H2,1-4H3/t13-,15-,16+/m0/s1
InChIKeyNXYBIRFYUYPSLC-CWRNSKLLSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one?
The IUPAC name of (5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one (CID 165140880) is (5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one.
What is the SMILES notation for (5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one?
The canonical SMILES for (5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one is CC[C@H](C)CCCC(=O)N1CCC[C@H]1[C@@H](CC(C)=O)OC.
What is the InChIKey of (5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one?
The InChIKey is NXYBIRFYUYPSLC-CWRNSKLLSA-N. The full InChI is InChI=1S/C17H31NO3/c1-5-13(2)8-6-10-17(20)18-11-7-9-15(18)16(21-4)12-14(3)19/h13,15-16H,5-12H2,1-4H3/t13-,15-,16+/m0/s1.
What are the key properties of (5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one?
(5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one has a molecular weight of 297.44 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2S)-2-[(1R)-1-methoxy-3-oxobutyl]pyrrolidin-1-yl]-5-methylheptan-1-one is sourced from PubChem (CID 165140880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).