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

C19H30ClN3O3 — CID 172884841

IUPAC(2S)-N-tert-butyl-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H](c1ccc(OC)cc1)N1CCC[C@H]1C(=O)NC(C)(C)C.Cl
InChIInChI=1S/C19H29N3O3.ClH/c1-19(2,3)21-17(23)15-7-6-12-22(15)16(18(24)20-4)13-8-10-14(25-5)11-9-13;/h8-11,15-16H,6-7,12H2,1-5H3,(H,20,24)(H,21,23);1H/t15-,16+;/m0./s1
InChIKeyZFCISLBJYBJHPE-IDVLALEDSA-N
MW383.92 g/mol
LogP2.28
Rot. Bonds5

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

(2S)-N-tert-butyl-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 172884841) has the molecular formula C19H30ClN3O3 and a molecular weight of 383.92 g/mol. Its IUPAC name is (2S)-N-tert-butyl-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-tert-butyl-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID172884841
Molecular FormulaC19H30ClN3O3
Molecular Weight383.92 g/mol
Exact Mass383.20
IUPAC Name(2S)-N-tert-butyl-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H](c1ccc(OC)cc1)N1CCC[C@H]1C(=O)NC(C)(C)C.Cl
InChIInChI=1S/C19H29N3O3.ClH/c1-19(2,3)21-17(23)15-7-6-12-22(15)16(18(24)20-4)13-8-10-14(25-5)11-9-13;/h8-11,15-16H,6-7,12H2,1-5H3,(H,20,24)(H,21,23);1H/t15-,16+;/m0./s1
InChIKeyZFCISLBJYBJHPE-IDVLALEDSA-N
XLogP2.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 172884842
(2R)-2-(4-methoxyphenyl)-N-methyl-2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 75411419
(2S)-2-N-tert-butyl-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468915
(2R)-2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-N-methyl-2-phenylacetamide;hydrochloride
CID 146119399
(2S)-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 51730149
N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43888288
(2R)-N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127642
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
(2S)-2-hydroxy-2-(4-methoxyphenyl)-N-methylacetamide
CID 92859938
(2R)-2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 75411518
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-tert-butyl-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride (CID 172884841) is (2S)-N-tert-butyl-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-tert-butyl-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-tert-butyl-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride is CNC(=O)[C@@H](c1ccc(OC)cc1)N1CCC[C@H]1C(=O)NC(C)(C)C.Cl.
What is the InChIKey of (2S)-N-tert-butyl-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is ZFCISLBJYBJHPE-IDVLALEDSA-N. The full InChI is InChI=1S/C19H29N3O3.ClH/c1-19(2,3)21-17(23)15-7-6-12-22(15)16(18(24)20-4)13-8-10-14(25-5)11-9-13;/h8-11,15-16H,6-7,12H2,1-5H3,(H,20,24)(H,21,23);1H/t15-,16+;/m0./s1.
What are the key properties of (2S)-N-tert-butyl-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-tert-butyl-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 383.92 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-1-[(1R)-1-(4-methoxyphenyl)-2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 172884841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).