(3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one

C17H32N2O3 — CID 124829232

IUPAC(3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one
SMILESCCO[C@@H]1C[C@](CO)(N[C@H]2CCCN(C(C)C)C2=O)C1(C)C
InChIInChI=1S/C17H32N2O3/c1-6-22-14-10-17(11-20,16(14,4)5)18-13-8-7-9-19(12(2)3)15(13)21/h12-14,18,20H,6-11H2,1-5H3/t13-,14+,17+/m0/s1
InChIKeyIZQOREAROXJLFX-JJRVBVJISA-N
MW312.45 g/mol
LogP1.54
Rot. Bonds6

About (3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one

(3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one (PubChem CID 124829232) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is (3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one
PubChem CID124829232
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name(3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one
SMILESCCO[C@@H]1C[C@](CO)(N[C@H]2CCCN(C(C)C)C2=O)C1(C)C
InChIInChI=1S/C17H32N2O3/c1-6-22-14-10-17(11-20,16(14,4)5)18-13-8-7-9-19(12(2)3)15(13)21/h12-14,18,20H,6-11H2,1-5H3/t13-,14+,17+/m0/s1
InChIKeyIZQOREAROXJLFX-JJRVBVJISA-N
XLogP1.54
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one?
The IUPAC name of (3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one (CID 124829232) is (3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one.
What is the SMILES notation for (3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one?
The canonical SMILES for (3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one is CCO[C@@H]1C[C@](CO)(N[C@H]2CCCN(C(C)C)C2=O)C1(C)C.
What is the InChIKey of (3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one?
The InChIKey is IZQOREAROXJLFX-JJRVBVJISA-N. The full InChI is InChI=1S/C17H32N2O3/c1-6-22-14-10-17(11-20,16(14,4)5)18-13-8-7-9-19(12(2)3)15(13)21/h12-14,18,20H,6-11H2,1-5H3/t13-,14+,17+/m0/s1.
What are the key properties of (3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one?
(3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one has a molecular weight of 312.45 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one is sourced from PubChem (CID 124829232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).