1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one

C14H26N2O — CID 162875802

IUPAC1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)C[C@H]1C[C@H](C[C@H]2CCCN2C)CN1C
InChIInChI=1S/C14H26N2O/c1-11(17)7-14-9-12(10-16(14)3)8-13-5-4-6-15(13)2/h12-14H,4-10H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyDOOCCULMIZKOCT-MJBXVCDLSA-N
MW238.37 g/mol
LogP1.77
Rot. Bonds4

About 1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one

1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one (PubChem CID 162875802) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one
PubChem CID162875802
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)C[C@H]1C[C@H](C[C@H]2CCCN2C)CN1C
InChIInChI=1S/C14H26N2O/c1-11(17)7-14-9-12(10-16(14)3)8-13-5-4-6-15(13)2/h12-14H,4-10H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyDOOCCULMIZKOCT-MJBXVCDLSA-N
XLogP1.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one (CID 162875802) is 1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one is CC(=O)C[C@H]1C[C@H](C[C@H]2CCCN2C)CN1C.
What is the InChIKey of 1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one?
The InChIKey is DOOCCULMIZKOCT-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H26N2O/c1-11(17)7-14-9-12(10-16(14)3)8-13-5-4-6-15(13)2/h12-14H,4-10H2,1-3H3/t12-,13+,14-/m0/s1.
What are the key properties of 1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one?
1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one has a molecular weight of 238.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 162875802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).