1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol

C12H25NO3 — CID 131964000

IUPAC1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol
SMILESCOCC1(CO)CCN(CC(O)C(C)C)C1
InChIInChI=1S/C12H25NO3/c1-10(2)11(15)6-13-5-4-12(7-13,8-14)9-16-3/h10-11,14-15H,4-9H2,1-3H3
InChIKeyDOVLPXYRFRBERL-UHFFFAOYSA-N
MW231.34 g/mol
LogP0.33
Rot. Bonds6

About 1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol

1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol (PubChem CID 131964000) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol
PubChem CID131964000
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol
SMILESCOCC1(CO)CCN(CC(O)C(C)C)C1
InChIInChI=1S/C12H25NO3/c1-10(2)11(15)6-13-5-4-12(7-13,8-14)9-16-3/h10-11,14-15H,4-9H2,1-3H3
InChIKeyDOVLPXYRFRBERL-UHFFFAOYSA-N
XLogP0.33
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol?
The IUPAC name of 1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol (CID 131964000) is 1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol is COCC1(CO)CCN(CC(O)C(C)C)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol?
The InChIKey is DOVLPXYRFRBERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-10(2)11(15)6-13-5-4-12(7-13,8-14)9-16-3/h10-11,14-15H,4-9H2,1-3H3.
What are the key properties of 1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol?
1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol has a molecular weight of 231.34 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidin-1-yl]-3-methylbutan-2-ol is sourced from PubChem (CID 131964000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).