tert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate

C16H23N3O2 — CID 114718111

IUPACtert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate
SMILESC#CCn1cncc1C1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23N3O2/c1-6-8-19-12-17-10-13(19)16(5)7-9-18(11-16)14(20)21-15(2,3)4/h1,10,12H,7-9,11H2,2-5H3
InChIKeyVUFFKYJJJITJJZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate

tert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate (PubChem CID 114718111) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate
PubChem CID114718111
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nametert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate
SMILESC#CCn1cncc1C1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23N3O2/c1-6-8-19-12-17-10-13(19)16(5)7-9-18(11-16)14(20)21-15(2,3)4/h1,10,12H,7-9,11H2,2-5H3
InChIKeyVUFFKYJJJITJJZ-UHFFFAOYSA-N
XLogP2.41
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-methyl-3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate
CID 114715904
4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
CID 22076886
tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
CID 171093014
tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate
CID 83206134
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3-methyl-3-(pyridin-3-ylmethoxy)pyrrolidine-1-carboxylate
CID 83207669
3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79426039
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate (CID 114718111) is tert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate is C#CCn1cncc1C1(C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is VUFFKYJJJITJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-6-8-19-12-17-10-13(19)16(5)7-9-18(11-16)14(20)21-15(2,3)4/h1,10,12H,7-9,11H2,2-5H3.
What are the key properties of tert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-(3-prop-2-ynylimidazol-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 114718111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).