tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate

C21H28N4O4 — CID 175084829

IUPACtert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCOc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)ccc1-c1cnn(C)c1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)25-9-8-16(13-25)23-19(26)14-6-7-17(18(10-14)28-5)15-11-22-24(4)12-15/h6-7,10-12,16H,8-9,13H2,1-5H3,(H,23,26)
InChIKeyIHXWGGAOZDENQW-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 175084829) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID175084829
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCOc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)ccc1-c1cnn(C)c1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)25-9-8-16(13-25)23-19(26)14-6-7-17(18(10-14)28-5)15-11-22-24(4)12-15/h6-7,10-12,16H,8-9,13H2,1-5H3,(H,23,26)
InChIKeyIHXWGGAOZDENQW-UHFFFAOYSA-N
XLogP2.83
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate
CID 166087432
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 171933166
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 68737369
tert-butyl 4-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 134512059
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662
tert-butyl 3-[(5-phenylpyridazine-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 122590937
tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate
CID 118983509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate (CID 175084829) is tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate is COc1cc(C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)ccc1-c1cnn(C)c1.
What is the InChIKey of tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is IHXWGGAOZDENQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)25-9-8-16(13-25)23-19(26)14-6-7-17(18(10-14)28-5)15-11-22-24(4)12-15/h6-7,10-12,16H,8-9,13H2,1-5H3,(H,23,26).
What are the key properties of tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175084829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).