tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate

C15H23N3O2 — CID 114986201

IUPACtert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate
SMILESC=CCn1cncc1[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2/c1-5-8-17-11-16-10-13(17)12-7-6-9-18(12)14(19)20-15(2,3)4/h5,10-12H,1,6-9H2,2-4H3/t12-/m0/s1
InChIKeyTUHDSHBRMPWVGX-LBPRGKRZSA-N
MW277.37 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate (PubChem CID 114986201) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate
PubChem CID114986201
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nametert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate
SMILESC=CCn1cncc1[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O2/c1-5-8-17-11-16-10-13(17)12-7-6-9-18(12)14(19)20-15(2,3)4/h5,10-12H,1,6-9H2,2-4H3/t12-/m0/s1
InChIKeyTUHDSHBRMPWVGX-LBPRGKRZSA-N
XLogP3.14
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-(cyclopropylmethyl)imidazol-4-yl]pyrrolidine-1-carboxylate
CID 114703665
tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate
CID 114986239
tert-butyl (2S)-2-(3-propan-2-ylimidazol-4-yl)pyrrolidine-1-carboxylate
CID 114986197
tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
CID 58310114
tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
CID 114986170
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
tert-butyl (2R)-2-prop-2-enoxypyrrolidine-1-carboxylate
CID 59825158
tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
CID 146165167
tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 122170287
tert-butyl 2-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxylate
CID 175471053
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
CID 106636188

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate (CID 114986201) is tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate is C=CCn1cncc1[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is TUHDSHBRMPWVGX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-5-8-17-11-16-10-13(17)12-7-6-9-18(12)14(19)20-15(2,3)4/h5,10-12H,1,6-9H2,2-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 277.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 114986201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).