(2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide

C21H29N3O4 — CID 124830013

IUPAC(2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2CCC[C@H]2C(N)=O)cc1
InChIInChI=1S/C21H29N3O4/c1-14-5-3-6-15(2)24(14)19(25)13-28-17-10-8-16(9-11-17)21(27)23-12-4-7-18(23)20(22)26/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H2,22,26)/t14-,15-,18+/m1/s1
InChIKeyKKHFXRZEDPUDAA-RKVPGOIHSA-N
MW387.48 g/mol
LogP1.94
Rot. Bonds5

About (2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 124830013) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide
PubChem CID124830013
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name(2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2CCC[C@H]2C(N)=O)cc1
InChIInChI=1S/C21H29N3O4/c1-14-5-3-6-15(2)24(14)19(25)13-28-17-10-8-16(9-11-17)21(27)23-12-4-7-18(23)20(22)26/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H2,22,26)/t14-,15-,18+/m1/s1
InChIKeyKKHFXRZEDPUDAA-RKVPGOIHSA-N
XLogP1.94
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide
CID 71898935
2-[4-(3-aminopiperidine-1-carbonyl)phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 119377667
2-[4-(4-aminopiperidine-1-carbonyl)phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 119373285
(2S)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 110867482
1-(2,6-dimethylpiperidin-1-yl)-2-[4-(piperazine-1-carbonyl)phenoxy]ethanone;hydrochloride
CID 119400512
1-(2,6-dimethylpiperidin-1-yl)-2-[4-[4-(methylamino)piperidine-1-carbonyl]phenoxy]ethanone
CID 119560215
1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 78760343
(2S)-1-[4-(4-methoxyphenoxy)benzoyl]pyrrolidine-2-carboxamide
CID 46986685
1-(2,6-dimethylpiperidin-1-yl)-2-[4-[4-(methylamino)piperidine-1-carbonyl]phenoxy]ethanone;hydrochloride
CID 119560214
2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 112789782
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
(2S)-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide
CID 95901253

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide (CID 124830013) is (2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide is C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N2CCC[C@H]2C(N)=O)cc1.
What is the InChIKey of (2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is KKHFXRZEDPUDAA-RKVPGOIHSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-14-5-3-6-15(2)24(14)19(25)13-28-17-10-8-16(9-11-17)21(27)23-12-4-7-18(23)20(22)26/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H2,22,26)/t14-,15-,18+/m1/s1.
What are the key properties of (2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 124830013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).