propan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate

C16H29NO3 — CID 54764466

IUPACpropan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCC1C(C(=O)OC(C)C)CC(=O)N1CCCC
InChIInChI=1S/C16H29NO3/c1-5-7-9-14-13(16(19)20-12(3)4)11-15(18)17(14)10-8-6-2/h12-14H,5-11H2,1-4H3
InChIKeyFNPQKEHDSSVWIV-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.15
Rot. Bonds8

About propan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate

propan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 54764466) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is propan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate
PubChem CID54764466
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Namepropan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate
SMILESCCCCC1C(C(=O)OC(C)C)CC(=O)N1CCCC
InChIInChI=1S/C16H29NO3/c1-5-7-9-14-13(16(19)20-12(3)4)11-15(18)17(14)10-8-6-2/h12-14H,5-11H2,1-4H3
InChIKeyFNPQKEHDSSVWIV-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of propan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate (CID 54764466) is propan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for propan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for propan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate is CCCCC1C(C(=O)OC(C)C)CC(=O)N1CCCC.
What is the InChIKey of propan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FNPQKEHDSSVWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-7-9-14-13(16(19)20-12(3)4)11-15(18)17(14)10-8-6-2/h12-14H,5-11H2,1-4H3.
What are the key properties of propan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate?
propan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1,2-dibutyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 54764466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).