(3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one

C15H22N2O2 — CID 96525931

IUPAC(3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CCC[C@H](Nc2cccc(CO)c2)C1=O
InChIInChI=1S/C15H22N2O2/c1-11(2)17-8-4-7-14(15(17)19)16-13-6-3-5-12(9-13)10-18/h3,5-6,9,11,14,16,18H,4,7-8,10H2,1-2H3/t14-/m0/s1
InChIKeyWQQGMOYGZFSCDB-AWEZNQCLSA-N
MW262.35 g/mol
LogP1.99
Rot. Bonds4

About (3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one

(3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one (PubChem CID 96525931) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one
PubChem CID96525931
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CCC[C@H](Nc2cccc(CO)c2)C1=O
InChIInChI=1S/C15H22N2O2/c1-11(2)17-8-4-7-14(15(17)19)16-13-6-3-5-12(9-13)10-18/h3,5-6,9,11,14,16,18H,4,7-8,10H2,1-2H3/t14-/m0/s1
InChIKeyWQQGMOYGZFSCDB-AWEZNQCLSA-N
XLogP1.99
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one?
The IUPAC name of (3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one (CID 96525931) is (3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one.
What is the SMILES notation for (3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one?
The canonical SMILES for (3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one is CC(C)N1CCC[C@H](Nc2cccc(CO)c2)C1=O.
What is the InChIKey of (3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one?
The InChIKey is WQQGMOYGZFSCDB-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(2)17-8-4-7-14(15(17)19)16-13-6-3-5-12(9-13)10-18/h3,5-6,9,11,14,16,18H,4,7-8,10H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one?
(3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one has a molecular weight of 262.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one is sourced from PubChem (CID 96525931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).