2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

C14H19N3O2 — CID 123539346

IUPAC2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESC#Cc1cnc(C2CCCN2C(=O)OCC(C)C)[nH]1
InChIInChI=1S/C14H19N3O2/c1-4-11-8-15-13(16-11)12-6-5-7-17(12)14(18)19-9-10(2)3/h1,8,10,12H,5-7,9H2,2-3H3,(H,15,16)
InChIKeyWIVXBWAOWOFVJY-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.32
Rot. Bonds3

About 2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 123539346) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID123539346
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESC#Cc1cnc(C2CCCN2C(=O)OCC(C)C)[nH]1
InChIInChI=1S/C14H19N3O2/c1-4-11-8-15-13(16-11)12-6-5-7-17(12)14(18)19-9-10(2)3/h1,8,10,12H,5-7,9H2,2-3H3,(H,15,16)
InChIKeyWIVXBWAOWOFVJY-UHFFFAOYSA-N
XLogP2.32
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 90910603
methyl N-[(2S)-1-[(2S)-2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58545570
2-methylpropyl 2-[5-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123835163
tert-butyl (2S)-2-[5-(4-trimethylsilylbuta-1,3-diynyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 140776184
tert-butyl (2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 158836461
5-ethynyl-2-(1-methylpyrrolidin-2-yl)-1H-imidazole;formaldehyde;2-hydroxy-3-methylbutanal;methanamine
CID 144689917
methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57385077
butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 67151235
methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 88931968
tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 58501743
tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 90201594
methyl N-[(2S)-1-[(2S)-2-[5-[2-[3,5-bis[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146071928

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (CID 123539346) is 2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is C#Cc1cnc(C2CCCN2C(=O)OCC(C)C)[nH]1.
What is the InChIKey of 2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is WIVXBWAOWOFVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-4-11-8-15-13(16-11)12-6-5-7-17(12)14(18)19-9-10(2)3/h1,8,10,12H,5-7,9H2,2-3H3,(H,15,16).
What are the key properties of 2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(5-ethynyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123539346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).