1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one

C21H30N2O5 — CID 24817813

IUPAC1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCC[C@H]3CO)cc2)CC1
InChIInChI=1S/C21H30N2O5/c1-27-14-10-20(25)22-12-8-19(9-13-22)28-18-6-4-16(5-7-18)21(26)23-11-2-3-17(23)15-24/h4-7,17,19,24H,2-3,8-15H2,1H3/t17-/m0/s1
InChIKeySBONBUJBOPNGTK-KRWDZBQOSA-N
MW390.48 g/mol
LogP1.69
Rot. Bonds7

About 1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one

1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one (PubChem CID 24817813) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one
PubChem CID24817813
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCC[C@H]3CO)cc2)CC1
InChIInChI=1S/C21H30N2O5/c1-27-14-10-20(25)22-12-8-19(9-13-22)28-18-6-4-16(5-7-18)21(26)23-11-2-3-17(23)15-24/h4-7,17,19,24H,2-3,8-15H2,1H3/t17-/m0/s1
InChIKeySBONBUJBOPNGTK-KRWDZBQOSA-N
XLogP1.69
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one (CID 24817813) is 1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCC[C@H]3CO)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is SBONBUJBOPNGTK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-27-14-10-20(25)22-12-8-19(9-13-22)28-18-6-4-16(5-7-18)21(26)23-11-2-3-17(23)15-24/h4-7,17,19,24H,2-3,8-15H2,1H3/t17-/m0/s1.
What are the key properties of 1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one?
1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 390.48 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 24817813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).