(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one

C18H32N2O3 — CID 100899754

IUPAC(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one
SMILESC[C@H](OC[C@H]1CCCCO1)C(=O)N1CCC[C@H](N2CCCC2)C1
InChIInChI=1S/C18H32N2O3/c1-15(23-14-17-8-2-5-12-22-17)18(21)20-11-6-7-16(13-20)19-9-3-4-10-19/h15-17H,2-14H2,1H3/t15-,16-,17+/m0/s1
InChIKeyVGHKTIBFNCXUOU-YESZJQIVSA-N
MW324.47 g/mol
LogP2.05
Rot. Bonds5

About (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one

(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one (PubChem CID 100899754) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one
PubChem CID100899754
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one
SMILESC[C@H](OC[C@H]1CCCCO1)C(=O)N1CCC[C@H](N2CCCC2)C1
InChIInChI=1S/C18H32N2O3/c1-15(23-14-17-8-2-5-12-22-17)18(21)20-11-6-7-16(13-20)19-9-3-4-10-19/h15-17H,2-14H2,1H3/t15-,16-,17+/m0/s1
InChIKeyVGHKTIBFNCXUOU-YESZJQIVSA-N
XLogP2.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[(2S)-2-[[(2S)-oxan-2-yl]methoxy]propanoyl]piperidine-3-carboxylic acid
CID 125118958
1-(3-aminopiperidin-1-yl)-2-(oxan-2-ylmethoxy)propan-1-one;hydrochloride
CID 119381744
(3R)-1-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]pyrrolidine-3-carboxylic acid
CID 129466161
(2S)-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
CID 129461447
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(oxolan-2-ylmethoxy)propan-1-one
CID 119411763
2-[(2S)-4-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]morpholin-2-yl]acetic acid
CID 125120231
(2S)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 98772177
2-but-3-enoxy-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 86851050
(2R)-1-[2-(oxan-2-ylmethoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371915
(2R)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
CID 95176482
2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 107904621
(2S)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 129427663

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one (CID 100899754) is (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one is C[C@H](OC[C@H]1CCCCO1)C(=O)N1CCC[C@H](N2CCCC2)C1.
What is the InChIKey of (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one?
The InChIKey is VGHKTIBFNCXUOU-YESZJQIVSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-15(23-14-17-8-2-5-12-22-17)18(21)20-11-6-7-16(13-20)19-9-3-4-10-19/h15-17H,2-14H2,1H3/t15-,16-,17+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one?
(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one has a molecular weight of 324.47 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 100899754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).