tert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C21H34N5O4+ — CID 154585346

IUPACtert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC[n+]1ccn(CCNC(=O)C2CCCN2C(=O)C2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H33N5O4/c1-21(2,3)30-20(29)26-11-6-8-17(26)19(28)25-10-5-7-16(25)18(27)22-9-12-24-14-13-23(4)15-24/h13-17H,5-12H2,1-4H3/p+1
InChIKeyDRUNTCFZIDJYRI-UHFFFAOYSA-O
MW420.53 g/mol
LogP0.82
Rot. Bonds5

About tert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 154585346) has the molecular formula C21H34N5O4+ and a molecular weight of 420.53 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID154585346
Molecular FormulaC21H34N5O4+
Molecular Weight420.53 g/mol
Exact Mass420.26
IUPAC Nametert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC[n+]1ccn(CCNC(=O)C2CCCN2C(=O)C2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H33N5O4/c1-21(2,3)30-20(29)26-11-6-8-17(26)19(28)25-10-5-7-16(25)18(27)22-9-12-24-14-13-23(4)15-24/h13-17H,5-12H2,1-4H3/p+1
InChIKeyDRUNTCFZIDJYRI-UHFFFAOYSA-O
XLogP0.82
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride
CID 154585325
tert-butyl 2-[2-[(2-methoxy-2-oxoethyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142730493
bis(trifluoromethylsulfonyl)azanide;tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154585395
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
tert-butyl 2-(2-formylpyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 18699591
tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522
tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 55938893
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
tert-butyl (2S)-2-[[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 99783192
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 154585346) is tert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is C[n+]1ccn(CCNC(=O)C2CCCN2C(=O)C2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is DRUNTCFZIDJYRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33N5O4/c1-21(2,3)30-20(29)26-11-6-8-17(26)19(28)25-10-5-7-16(25)18(27)22-9-12-24-14-13-23(4)15-24/h13-17H,5-12H2,1-4H3/p+1.
What are the key properties of tert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154585346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).