1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one

C12H23NO2 — CID 165439664

IUPAC1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(C(C)(C)O)C1
InChIInChI=1S/C12H23NO2/c1-9(2)7-11(14)13-6-5-10(8-13)12(3,4)15/h9-10,15H,5-8H2,1-4H3
InChIKeyRZMGFXBXOGZLJZ-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.65
Rot. Bonds3

About 1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one

1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 165439664) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID165439664
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(C(C)(C)O)C1
InChIInChI=1S/C12H23NO2/c1-9(2)7-11(14)13-6-5-10(8-13)12(3,4)15/h9-10,15H,5-8H2,1-4H3
InChIKeyRZMGFXBXOGZLJZ-UHFFFAOYSA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylpiperidin-1-yl)-3-methylbutan-1-one
CID 70657702
ethane;3-(2-hydroxypropan-2-yl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 164556104
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 114801661
1-[4-(2-amino-2-cyclopropylpropanoyl)piperazin-1-yl]-3-methylbutan-1-one
CID 60946615
1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
CID 119934172
1-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 99929054
1-[4-(aminomethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 28706724
1-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63594642
1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one
CID 178190719
1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 63833340
1-[3-(2-hydroxypropan-2-yl)piperidin-1-yl]butan-1-one
CID 165439552
4-(2-hydroxypropan-2-yl)piperidine-1-carboxylic acid
CID 91225610

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one (CID 165439664) is 1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(C(C)(C)O)C1.
What is the InChIKey of 1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is RZMGFXBXOGZLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)7-11(14)13-6-5-10(8-13)12(3,4)15/h9-10,15H,5-8H2,1-4H3.
What are the key properties of 1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one?
1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 165439664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).