(2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one

C18H34N2O4 — CID 95318150

IUPAC(2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one
SMILESCC(C)[C@@H](OC[C@@H]1CCCO1)C(=O)N1CCN(CC(C)(C)O)CC1
InChIInChI=1S/C18H34N2O4/c1-14(2)16(24-12-15-6-5-11-23-15)17(21)20-9-7-19(8-10-20)13-18(3,4)22/h14-16,22H,5-13H2,1-4H3/t15-,16+/m0/s1
InChIKeyRPOFNUAHKDIMMA-JKSUJKDBSA-N
MW342.48 g/mol
LogP1.12
Rot. Bonds7

About (2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one

(2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one (PubChem CID 95318150) has the molecular formula C18H34N2O4 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one
PubChem CID95318150
Molecular FormulaC18H34N2O4
Molecular Weight342.48 g/mol
Exact Mass342.25
IUPAC Name(2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one
SMILESCC(C)[C@@H](OC[C@@H]1CCCO1)C(=O)N1CCN(CC(C)(C)O)CC1
InChIInChI=1S/C18H34N2O4/c1-14(2)16(24-12-15-6-5-11-23-15)17(21)20-9-7-19(8-10-20)13-18(3,4)22/h14-16,22H,5-13H2,1-4H3/t15-,16+/m0/s1
InChIKeyRPOFNUAHKDIMMA-JKSUJKDBSA-N
XLogP1.12
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methyl-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one
CID 95350843
(2S)-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]butan-1-one
CID 95283105
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107030633
2-amino-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869581
(2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 103929357
(2R)-1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
CID 96504057
(2S)-2-methyl-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 94811730
2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 114014436
(2S,3S)-2-amino-3-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pentan-1-one
CID 61164059
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(oxolan-2-ylmethoxy)propan-1-one
CID 119411763
(3R)-1-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]pyrrolidine-3-carboxylic acid
CID 129466161
(2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one
CID 129448774

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one?
The IUPAC name of (2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one (CID 95318150) is (2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one.
What is the SMILES notation for (2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one?
The canonical SMILES for (2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one is CC(C)[C@@H](OC[C@@H]1CCCO1)C(=O)N1CCN(CC(C)(C)O)CC1.
What is the InChIKey of (2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one?
The InChIKey is RPOFNUAHKDIMMA-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H34N2O4/c1-14(2)16(24-12-15-6-5-11-23-15)17(21)20-9-7-19(8-10-20)13-18(3,4)22/h14-16,22H,5-13H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one?
(2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one has a molecular weight of 342.48 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one is sourced from PubChem (CID 95318150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).