pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate

C22H42N2O4 — CID 175585387

IUPACpentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate
SMILESCCC(CC)OC(=O)N1C(C)CCC1C.CCC(CC)OC(=O)N1CCCC1
InChIInChI=1S/C12H23NO2.C10H19NO2/c1-5-11(6-2)15-12(14)13-9(3)7-8-10(13)4;1-3-9(4-2)13-10(12)11-7-5-6-8-11/h9-11H,5-8H2,1-4H3;9H,3-8H2,1-2H3
InChIKeyKUPUSYAMQQTIEG-UHFFFAOYSA-N
MW398.59 g/mol
LogP5.59
Rot. Bonds6

About pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate

pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate (PubChem CID 175585387) has the molecular formula C22H42N2O4 and a molecular weight of 398.59 g/mol. Its IUPAC name is pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate
PubChem CID175585387
Molecular FormulaC22H42N2O4
Molecular Weight398.59 g/mol
Exact Mass398.31
IUPAC Namepentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate
SMILESCCC(CC)OC(=O)N1C(C)CCC1C.CCC(CC)OC(=O)N1CCCC1
InChIInChI=1S/C12H23NO2.C10H19NO2/c1-5-11(6-2)15-12(14)13-9(3)7-8-10(13)4;1-3-9(4-2)13-10(12)11-7-5-6-8-11/h9-11H,5-8H2,1-4H3;9H,3-8H2,1-2H3
InChIKeyKUPUSYAMQQTIEG-UHFFFAOYSA-N
XLogP5.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate?
The IUPAC name of pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate (CID 175585387) is pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate.
What is the SMILES notation for pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate?
The canonical SMILES for pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate is CCC(CC)OC(=O)N1C(C)CCC1C.CCC(CC)OC(=O)N1CCCC1.
What is the InChIKey of pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate?
The InChIKey is KUPUSYAMQQTIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2.C10H19NO2/c1-5-11(6-2)15-12(14)13-9(3)7-8-10(13)4;1-3-9(4-2)13-10(12)11-7-5-6-8-11/h9-11H,5-8H2,1-4H3;9H,3-8H2,1-2H3.
What are the key properties of pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate?
pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate has a molecular weight of 398.59 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate is sourced from PubChem (CID 175585387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).