(3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one

C14H28N2O2 — CID 139470031

IUPAC(3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one
SMILESCC[C@H](C)C(NC)[C@@H](CC(=O)N1CCCC1)OC
InChIInChI=1S/C14H28N2O2/c1-5-11(2)14(15-3)12(18-4)10-13(17)16-8-6-7-9-16/h11-12,14-15H,5-10H2,1-4H3/t11-,12+,14?/m0/s1
InChIKeyIVHMKWJZOIWIFN-KTYPHDMWSA-N
MW256.39 g/mol
LogP1.65
Rot. Bonds7

About (3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one

(3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one (PubChem CID 139470031) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is (3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one.

Molecular Properties

Compound Name(3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one
PubChem CID139470031
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Name(3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one
SMILESCC[C@H](C)C(NC)[C@@H](CC(=O)N1CCCC1)OC
InChIInChI=1S/C14H28N2O2/c1-5-11(2)14(15-3)12(18-4)10-13(17)16-8-6-7-9-16/h11-12,14-15H,5-10H2,1-4H3/t11-,12+,14?/m0/s1
InChIKeyIVHMKWJZOIWIFN-KTYPHDMWSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one?
The IUPAC name of (3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one (CID 139470031) is (3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one.
What is the SMILES notation for (3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one?
The canonical SMILES for (3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one is CC[C@H](C)C(NC)[C@@H](CC(=O)N1CCCC1)OC.
What is the InChIKey of (3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one?
The InChIKey is IVHMKWJZOIWIFN-KTYPHDMWSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-5-11(2)14(15-3)12(18-4)10-13(17)16-8-6-7-9-16/h11-12,14-15H,5-10H2,1-4H3/t11-,12+,14?/m0/s1.
What are the key properties of (3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one?
(3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one has a molecular weight of 256.39 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one is sourced from PubChem (CID 139470031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).