ethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate

C16H27N3O4 — CID 113182135

IUPACethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC(=O)N(C(C)CC)C2)CC1
InChIInChI=1S/C16H27N3O4/c1-4-12(3)19-11-13(10-14(19)20)15(21)17-6-8-18(9-7-17)16(22)23-5-2/h12-13H,4-11H2,1-3H3
InChIKeyCJFMWWUWZBNDJX-UHFFFAOYSA-N
MW325.41 g/mol
LogP0.93
Rot. Bonds4

About ethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate

ethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate (PubChem CID 113182135) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate
PubChem CID113182135
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Nameethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC(=O)N(C(C)CC)C2)CC1
InChIInChI=1S/C16H27N3O4/c1-4-12(3)19-11-13(10-14(19)20)15(21)17-6-8-18(9-7-17)16(22)23-5-2/h12-13H,4-11H2,1-3H3
InChIKeyCJFMWWUWZBNDJX-UHFFFAOYSA-N
XLogP0.93
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate (CID 113182135) is ethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CC(=O)N(C(C)CC)C2)CC1.
What is the InChIKey of ethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is CJFMWWUWZBNDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-4-12(3)19-11-13(10-14(19)20)15(21)17-6-8-18(9-7-17)16(22)23-5-2/h12-13H,4-11H2,1-3H3.
What are the key properties of ethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate?
ethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-butan-2-yl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 113182135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).