(2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid

C21H29N3O5 — CID 141455104

IUPAC(2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(OCc2cc([C@@]3(C(C)(C)C)CCCN3C(=O)O)n[nH]2)cc1OC
InChIInChI=1S/C21H29N3O5/c1-20(2,3)21(9-6-10-24(21)19(25)26)18-11-14(22-23-18)13-29-15-7-8-16(27-4)17(12-15)28-5/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,22,23)(H,25,26)/t21-/m1/s1
InChIKeyHRMLPCWKBOAFDC-OAQYLSRUSA-N
MW403.48 g/mol
LogP4.02
Rot. Bonds6

About (2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid

(2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid (PubChem CID 141455104) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid
PubChem CID141455104
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name(2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(OCc2cc([C@@]3(C(C)(C)C)CCCN3C(=O)O)n[nH]2)cc1OC
InChIInChI=1S/C21H29N3O5/c1-20(2,3)21(9-6-10-24(21)19(25)26)18-11-14(22-23-18)13-29-15-7-8-16(27-4)17(12-15)28-5/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,22,23)(H,25,26)/t21-/m1/s1
InChIKeyHRMLPCWKBOAFDC-OAQYLSRUSA-N
XLogP4.02
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-2-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 146297722
tert-butyl (2S)-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
CID 86706780
3-cyclopentyl-1-[3-[5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]propan-1-one
CID 127249457
[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[2-(methoxymethyl)piperidin-1-yl]methanone
CID 45239926
[(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 125007432
[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-[5-(phenoxymethyl)-1H-pyrazol-3-yl]methanone
CID 95217455
5-[(4-chloro-3-methylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 82092065
(2S)-2-tert-butyl-2-[5-[4-(3-chloroisoquinolin-7-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 87177925
[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 42196298
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-[2-methoxy-4-(trifluoromethoxy)phenoxy]-6-(2-methylcyclopropyl)pyridine-3-carboxylic acid
CID 137406464
1-(3,4-dimethoxyphenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
CID 79058805

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid (CID 141455104) is (2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid is COc1ccc(OCc2cc([C@@]3(C(C)(C)C)CCCN3C(=O)O)n[nH]2)cc1OC.
What is the InChIKey of (2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is HRMLPCWKBOAFDC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-20(2,3)21(9-6-10-24(21)19(25)26)18-11-14(22-23-18)13-29-15-7-8-16(27-4)17(12-15)28-5/h7-8,11-12H,6,9-10,13H2,1-5H3,(H,22,23)(H,25,26)/t21-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-[5-[(3,4-dimethoxyphenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141455104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).