ethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate

C15H23N3O3 — CID 99841039

IUPACethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)CCN(C(=O)c2cn(C)cn2)C1
InChIInChI=1S/C15H23N3O3/c1-5-21-14(20)15(11(2)3)6-7-18(9-15)13(19)12-8-17(4)10-16-12/h8,10-11H,5-7,9H2,1-4H3/t15-/m1/s1
InChIKeyOOQOUOPLPNLAER-OAHLLOKOSA-N
MW293.37 g/mol
LogP1.47
Rot. Bonds4

About ethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate

ethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 99841039) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID99841039
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nameethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)CCN(C(=O)c2cn(C)cn2)C1
InChIInChI=1S/C15H23N3O3/c1-5-21-14(20)15(11(2)3)6-7-18(9-15)13(19)12-8-17(4)10-16-12/h8,10-11H,5-7,9H2,1-4H3/t15-/m1/s1
InChIKeyOOQOUOPLPNLAER-OAHLLOKOSA-N
XLogP1.47
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate (CID 99841039) is ethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate is CCOC(=O)[C@]1(C(C)C)CCN(C(=O)c2cn(C)cn2)C1.
What is the InChIKey of ethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is OOQOUOPLPNLAER-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-5-21-14(20)15(11(2)3)6-7-18(9-15)13(19)12-8-17(4)10-16-12/h8,10-11H,5-7,9H2,1-4H3/t15-/m1/s1.
What are the key properties of ethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate?
ethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(1-methylimidazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 99841039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).