[4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol

C12H25NO3 — CID 143677760

IUPAC[4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol
SMILESCCCN1CC(OC(C)(C)C)CC1C(O)O
InChIInChI=1S/C12H25NO3/c1-5-6-13-8-9(16-12(2,3)4)7-10(13)11(14)15/h9-11,14-15H,5-8H2,1-4H3
InChIKeyGNPWFMGQVUNBTC-UHFFFAOYSA-N
MW231.34 g/mol
LogP0.97
Rot. Bonds4

About [4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol

[4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol (PubChem CID 143677760) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol
PubChem CID143677760
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol
SMILESCCCN1CC(OC(C)(C)C)CC1C(O)O
InChIInChI=1S/C12H25NO3/c1-5-6-13-8-9(16-12(2,3)4)7-10(13)11(14)15/h9-11,14-15H,5-8H2,1-4H3
InChIKeyGNPWFMGQVUNBTC-UHFFFAOYSA-N
XLogP0.97
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]acetamide
CID 77261022
1-ethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutane
CID 90210270
1-ethynyl-4-[(2-methylpropan-2-yl)oxy]-2-propan-2-ylpyrrolidine
CID 167692130
(1S,4S)-2,5-dipropyl-2,5-diazabicyclo[2.2.1]heptane
CID 146942444
(2S,4R)-4-(1,1-difluoroethoxy)-1-ethyl-2-[(1S)-1-methoxyethyl]pyrrolidine
CID 177009722
(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 50999186
4-methoxy-2-methyl-1-propylpyrrolidine
CID 59733967
1-(2-methylpentan-2-yl)-3-[(2-methylpropan-2-yl)oxy]azetidine
CID 134396152
tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 174342667
1-(2-ethoxyethyl)-3-[(2-methylpropan-2-yl)oxy]azetidine
CID 166567381
(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylic acid
CID 90779724
2-butan-2-yl-5-tert-butyl-1-propylpiperazine
CID 64841066

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol (CID 143677760) is [4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol is CCCN1CC(OC(C)(C)C)CC1C(O)O.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol?
The InChIKey is GNPWFMGQVUNBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-5-6-13-8-9(16-12(2,3)4)7-10(13)11(14)15/h9-11,14-15H,5-8H2,1-4H3.
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol?
[4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol has a molecular weight of 231.34 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]-1-propylpyrrolidin-2-yl]methanediol is sourced from PubChem (CID 143677760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).