3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C16H30N2O3 — CID 97132495

IUPAC3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOCC[C@@]1(CO)CCCN(CCC(=O)N2CCCC2)C1
InChIInChI=1S/C16H30N2O3/c1-21-12-7-16(14-19)6-4-8-17(13-16)11-5-15(20)18-9-2-3-10-18/h19H,2-14H2,1H3/t16-/m0/s1
InChIKeyBWRXUTLSMWTXEP-INIZCTEOSA-N
MW298.43 g/mol
LogP1.11
Rot. Bonds7

About 3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 97132495) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID97132495
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOCC[C@@]1(CO)CCCN(CCC(=O)N2CCCC2)C1
InChIInChI=1S/C16H30N2O3/c1-21-12-7-16(14-19)6-4-8-17(13-16)11-5-15(20)18-9-2-3-10-18/h19H,2-14H2,1H3/t16-/m0/s1
InChIKeyBWRXUTLSMWTXEP-INIZCTEOSA-N
XLogP1.11
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 97132495) is 3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is COCC[C@@]1(CO)CCCN(CCC(=O)N2CCCC2)C1.
What is the InChIKey of 3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is BWRXUTLSMWTXEP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-21-12-7-16(14-19)6-4-8-17(13-16)11-5-15(20)18-9-2-3-10-18/h19H,2-14H2,1H3/t16-/m0/s1.
What are the key properties of 3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 298.43 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 97132495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).