2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone

C14H20N2O3 — CID 166235966

IUPAC2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(N)C(=O)N2CCC(O)(CO)C2)cc1
InChIInChI=1S/C14H20N2O3/c1-10-2-4-11(5-3-10)12(15)13(18)16-7-6-14(19,8-16)9-17/h2-5,12,17,19H,6-9,15H2,1H3
InChIKeyDQEGULCRGXLOGQ-UHFFFAOYSA-N
MW264.33 g/mol
LogP-0.05
Rot. Bonds3

About 2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone

2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 166235966) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID166235966
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(N)C(=O)N2CCC(O)(CO)C2)cc1
InChIInChI=1S/C14H20N2O3/c1-10-2-4-11(5-3-10)12(15)13(18)16-7-6-14(19,8-16)9-17/h2-5,12,17,19H,6-9,15H2,1H3
InChIKeyDQEGULCRGXLOGQ-UHFFFAOYSA-N
XLogP-0.05
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone (CID 166235966) is 2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(C(N)C(=O)N2CCC(O)(CO)C2)cc1.
What is the InChIKey of 2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is DQEGULCRGXLOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-2-4-11(5-3-10)12(15)13(18)16-7-6-14(19,8-16)9-17/h2-5,12,17,19H,6-9,15H2,1H3.
What are the key properties of 2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone?
2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 264.33 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 166235966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).