tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate

C16H28N4O2 — CID 126829238

IUPACtert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cnn(C)c1)C[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)20-8-6-7-14(20)12-18(4)10-13-9-17-19(5)11-13/h9,11,14H,6-8,10,12H2,1-5H3/t14-/m1/s1
InChIKeyNSAQJZOMXPKBSR-CQSZACIVSA-N
MW308.43 g/mol
LogP2.25
Rot. Bonds4

About tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 126829238) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID126829238
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1cnn(C)c1)C[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)20-8-6-7-14(20)12-18(4)10-13-9-17-19(5)11-13/h9,11,14H,6-8,10,12H2,1-5H3/t14-/m1/s1
InChIKeyNSAQJZOMXPKBSR-CQSZACIVSA-N
XLogP2.25
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate (CID 126829238) is tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate is CN(Cc1cnn(C)c1)C[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is NSAQJZOMXPKBSR-CQSZACIVSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)20-8-6-7-14(20)12-18(4)10-13-9-17-19(5)11-13/h9,11,14H,6-8,10,12H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126829238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).