tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate

C13H22N4O2 — CID 177305921

IUPACtert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCn1ccnc1NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-7-5-10(9-17)15-11-14-6-8-16(11)4/h6,8,10H,5,7,9H2,1-4H3,(H,14,15)
InChIKeyOLRBVQRSEOLMLK-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.84
Rot. Bonds2

About tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 177305921) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID177305921
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nametert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCn1ccnc1NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-7-5-10(9-17)15-11-14-6-8-16(11)4/h6,8,10H,5,7,9H2,1-4H3,(H,14,15)
InChIKeyOLRBVQRSEOLMLK-UHFFFAOYSA-N
XLogP1.84
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate
CID 71629653
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
CID 156685077
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 4-[1-(1-methylimidazol-2-yl)ethylamino]azepane-1-carboxylate
CID 102613499
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
CID 174147997
CID 174147997
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate (CID 177305921) is tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate is Cn1ccnc1NC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is OLRBVQRSEOLMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)17-7-5-10(9-17)15-11-14-6-8-16(11)4/h6,8,10H,5,7,9H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177305921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).