ethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate

C13H21N3O2 — CID 114486818

IUPACethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CNCC1c1cncn1C(C)C
InChIInChI=1S/C13H21N3O2/c1-4-18-13(17)11-6-14-5-10(11)12-7-15-8-16(12)9(2)3/h7-11,14H,4-6H2,1-3H3
InChIKeyVTMKYPQKZIIEDZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.33
Rot. Bonds4

About ethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate

ethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate (PubChem CID 114486818) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate
PubChem CID114486818
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nameethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CNCC1c1cncn1C(C)C
InChIInChI=1S/C13H21N3O2/c1-4-18-13(17)11-6-14-5-10(11)12-7-15-8-16(12)9(2)3/h7-11,14H,4-6H2,1-3H3
InChIKeyVTMKYPQKZIIEDZ-UHFFFAOYSA-N
XLogP1.33
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-ethylimidazol-4-yl)pyrrolidine-3-carboxylate
CID 114486465
methyl 4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylate
CID 114486601
ethyl 4-pyridin-2-ylpyrrolidine-3-carboxylate
CID 23000180
ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 129462996
ethyl 4-(1-methylpyrrol-3-yl)pyrrolidine-3-carboxylate
CID 165344473
ethyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate
CID 134162600
ethyl 2-(cyclopropylmethylamino)-2-(3-propan-2-ylimidazol-4-yl)acetate
CID 66163023
3-O-ethyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
CID 141137561
ethyl (3R,4R)-4-methylpyrrolidine-3-carboxylate
CID 94411103
ethyl 4-quinolin-8-ylpyrrolidine-3-carboxylate
CID 114486851
ethyl (3R,4S)-4-ethylpyrrolidine-3-carboxylate
CID 91664549
ethyl (3R,4R)-4-methoxypyrrolidine-3-carboxylate
CID 167739334

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate (CID 114486818) is ethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate is CCOC(=O)C1CNCC1c1cncn1C(C)C.
What is the InChIKey of ethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate?
The InChIKey is VTMKYPQKZIIEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-18-13(17)11-6-14-5-10(11)12-7-15-8-16(12)9(2)3/h7-11,14H,4-6H2,1-3H3.
What are the key properties of ethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate?
ethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 114486818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).