(2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride

C20H30ClN3O4 — CID 172884842

IUPAC(2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H](c1ccc(OC)cc1)N1CCC[C@H]1C(=O)NC1CCOCC1.Cl
InChIInChI=1S/C20H29N3O4.ClH/c1-21-20(25)18(14-5-7-16(26-2)8-6-14)23-11-3-4-17(23)19(24)22-15-9-12-27-13-10-15;/h5-8,15,17-18H,3-4,9-13H2,1-2H3,(H,21,25)(H,22,24);1H/t17-,18+;/m0./s1
InChIKeyFXAYZERLJGDAKO-CJRXIRLBSA-N
MW411.93 g/mol
LogP1.66
Rot. Bonds6

About (2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride

(2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 172884842) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is (2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID172884842
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Name(2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H](c1ccc(OC)cc1)N1CCC[C@H]1C(=O)NC1CCOCC1.Cl
InChIInChI=1S/C20H29N3O4.ClH/c1-21-20(25)18(14-5-7-16(26-2)8-6-14)23-11-3-4-17(23)19(24)22-15-9-12-27-13-10-15;/h5-8,15,17-18H,3-4,9-13H2,1-2H3,(H,21,25)(H,22,24);1H/t17-,18+;/m0./s1
InChIKeyFXAYZERLJGDAKO-CJRXIRLBSA-N
XLogP1.66
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride (CID 172884842) is (2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride is CNC(=O)[C@@H](c1ccc(OC)cc1)N1CCC[C@H]1C(=O)NC1CCOCC1.Cl.
What is the InChIKey of (2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is FXAYZERLJGDAKO-CJRXIRLBSA-N. The full InChI is InChI=1S/C20H29N3O4.ClH/c1-21-20(25)18(14-5-7-16(26-2)8-6-14)23-11-3-4-17(23)19(24)22-15-9-12-27-13-10-15;/h5-8,15,17-18H,3-4,9-13H2,1-2H3,(H,21,25)(H,22,24);1H/t17-,18+;/m0./s1.
What are the key properties of (2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 411.93 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 172884842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).