methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate

C20H32N4O5 — CID 124844276

IUPACmethyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate
SMILESCOCCn1cc([C@@H]2[C@@H](C(=O)NCCCC(=O)OC)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C20H32N4O5/c1-20(2,3)24-16(25)11-15(19(27)21-8-6-7-17(26)29-5)18(24)14-12-22-23(13-14)9-10-28-4/h12-13,15,18H,6-11H2,1-5H3,(H,21,27)/t15-,18+/m0/s1
InChIKeyFXTGLKTZZYJZBY-MAUKXSAKSA-N
MW408.50 g/mol
LogP1.29
Rot. Bonds9

About methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate

methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate (PubChem CID 124844276) has the molecular formula C20H32N4O5 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate
PubChem CID124844276
Molecular FormulaC20H32N4O5
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC Namemethyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate
SMILESCOCCn1cc([C@@H]2[C@@H](C(=O)NCCCC(=O)OC)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C20H32N4O5/c1-20(2,3)24-16(25)11-15(19(27)21-8-6-7-17(26)29-5)18(24)14-12-22-23(13-14)9-10-28-4/h12-13,15,18H,6-11H2,1-5H3,(H,21,27)/t15-,18+/m0/s1
InChIKeyFXTGLKTZZYJZBY-MAUKXSAKSA-N
XLogP1.29
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3R)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxylate
CID 99963832
(2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 124863720
(2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 100639610
N-[[(2R,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 128994607
1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonitrile
CID 122360032
N-[[(2R,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methyl]-3-methylbutanamide
CID 128966523
(4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one
CID 129324792
(2R,3R)-N-(3-hydroxypropyl)-1-(2-methoxyethyl)-2-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 110087628
(2R,3R)-N-(2-methoxyethyl)-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 97457190
(2R,3R)-1-(2-methoxyethyl)-5-oxo-2-phenyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 110087574
(2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide
CID 124864432
4-cyclopropyl-1-(2-methoxyethyl)pyrazole
CID 170573805

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate (CID 124844276) is methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate is COCCn1cc([C@@H]2[C@@H](C(=O)NCCCC(=O)OC)CC(=O)N2C(C)(C)C)cn1.
What is the InChIKey of methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate?
The InChIKey is FXTGLKTZZYJZBY-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H32N4O5/c1-20(2,3)24-16(25)11-15(19(27)21-8-6-7-17(26)29-5)18(24)14-12-22-23(13-14)9-10-28-4/h12-13,15,18H,6-11H2,1-5H3,(H,21,27)/t15-,18+/m0/s1.
What are the key properties of methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate?
methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate has a molecular weight of 408.50 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate is sourced from PubChem (CID 124844276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).