(2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide

C21H36N4O4 — CID 124863720

IUPAC(2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCCn1cc([C@@H]2[C@@H](C(=O)NC[C@@H](O)C(C)(C)C)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C21H36N4O4/c1-20(2,3)16(26)12-22-19(28)15-10-17(27)25(21(4,5)6)18(15)14-11-23-24(13-14)8-9-29-7/h11,13,15-16,18,26H,8-10,12H2,1-7H3,(H,22,28)/t15-,16+,18+/m0/s1
InChIKeyUDHHHJHKRRWMRL-LZLYRXPVSA-N
MW408.54 g/mol
LogP1.74
Rot. Bonds7

About (2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide

(2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 124863720) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID124863720
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name(2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCCn1cc([C@@H]2[C@@H](C(=O)NC[C@@H](O)C(C)(C)C)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C21H36N4O4/c1-20(2,3)16(26)12-22-19(28)15-10-17(27)25(21(4,5)6)18(15)14-11-23-24(13-14)8-9-29-7/h11,13,15-16,18,26H,8-10,12H2,1-7H3,(H,22,28)/t15-,16+,18+/m0/s1
InChIKeyUDHHHJHKRRWMRL-LZLYRXPVSA-N
XLogP1.74
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate
CID 124844276
(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]-3-methylbutanamide
CID 128966523
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
(4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one
CID 129324792
(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
(2R,3R)-N-(2-methoxyethyl)-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 97457190
3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrrolidine-2,5-dione
CID 54962543
1-[(1R,2R)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea
CID 124841753

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (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) is (2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide is COCCn1cc([C@@H]2[C@@H](C(=O)NC[C@@H](O)C(C)(C)C)CC(=O)N2C(C)(C)C)cn1.
What is the InChIKey of (2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UDHHHJHKRRWMRL-LZLYRXPVSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-20(2,3)16(26)12-22-19(28)15-10-17(27)25(21(4,5)6)18(15)14-11-23-24(13-14)8-9-29-7/h11,13,15-16,18,26H,8-10,12H2,1-7H3,(H,22,28)/t15-,16+,18+/m0/s1.
What are the key properties of (2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide?
(2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 408.54 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 124863720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).