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

C22H30N4O4 — CID 134370508

IUPACtert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N(C)C(=O)c1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C22H30N4O4/c1-22(2,3)30-21(28)26-13-18(19(14-26)29-6)25(5)20(27)16-9-7-15(8-10-16)17-11-23-24(4)12-17/h7-12,18-19H,13-14H2,1-6H3/t18-,19-/m0/s1
InChIKeyGLVDLSMSDOHMRP-OALUTQOASA-N
MW414.51 g/mol
LogP2.79
Rot. Bonds4

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

tert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 134370508) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID134370508
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N(C)C(=O)c1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C22H30N4O4/c1-22(2,3)30-21(28)26-13-18(19(14-26)29-6)25(5)20(27)16-9-7-15(8-10-16)17-11-23-24(4)12-17/h7-12,18-19H,13-14H2,1-6H3/t18-,19-/m0/s1
InChIKeyGLVDLSMSDOHMRP-OALUTQOASA-N
XLogP2.79
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(2s,4s)-N-Methyl-4-[[(2s,3r)-3-[(2-Methylpropan-2-Yl)oxy]-2-[[4-(Pyrazol-1-Ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(Phenylcarbonyl)pyrrolidine-2-Carboxamide
CID 122391196
N-[(3R)-1-cyclobutylpyrrolidin-3-yl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 25122012
1-(4-Benzoyl-2-methylpiperazin-1-yl)-2-[4-(1-methylpyrazol-4-yl)phenyl]ethane-1,2-dione
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N-[(3R)-1-cyclopentylpyrrolidin-3-yl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 56658415
N-methyl-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 56668800
Tert-butyl 4-[cyclopropyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 73387819
(R)-N-(1-Cyanopyrrolidin-3-yl)-2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzamide
CID 122590389
US10343992, Example 76
CID 122590461
US10343992, Example 178
CID 122590700
US10343992, Example 206
CID 122590764
US10343992, Example 44
CID 122590787
US10343992, Example 81
CID 122590872

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate (CID 134370508) is tert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate is CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N(C)C(=O)c1ccc(-c2cnn(C)c2)cc1.
What is the InChIKey of tert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is GLVDLSMSDOHMRP-OALUTQOASA-N. The full InChI is InChI=1S/C22H30N4O4/c1-22(2,3)30-21(28)26-13-18(19(14-26)29-6)25(5)20(27)16-9-7-15(8-10-16)17-11-23-24(4)12-17/h7-12,18-19H,13-14H2,1-6H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-methoxy-4-[methyl-[4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134370508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).