(5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate

C18H35NO2 — CID 166922074

IUPAC(5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate
SMILESCCCC(CC(C)OC(=O)C1CCCN1C)C(C)(C)CC
InChIInChI=1S/C18H35NO2/c1-7-10-15(18(4,5)8-2)13-14(3)21-17(20)16-11-9-12-19(16)6/h14-16H,7-13H2,1-6H3
InChIKeyLMNVKXCMOOHMCL-UHFFFAOYSA-N
MW297.48 g/mol
LogP4.25
Rot. Bonds8

About (5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate

(5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate (PubChem CID 166922074) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is (5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate
PubChem CID166922074
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name(5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate
SMILESCCCC(CC(C)OC(=O)C1CCCN1C)C(C)(C)CC
InChIInChI=1S/C18H35NO2/c1-7-10-15(18(4,5)8-2)13-14(3)21-17(20)16-11-9-12-19(16)6/h14-16H,7-13H2,1-6H3
InChIKeyLMNVKXCMOOHMCL-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate?
The IUPAC name of (5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate (CID 166922074) is (5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for (5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for (5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate is CCCC(CC(C)OC(=O)C1CCCN1C)C(C)(C)CC.
What is the InChIKey of (5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate?
The InChIKey is LMNVKXCMOOHMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2/c1-7-10-15(18(4,5)8-2)13-14(3)21-17(20)16-11-9-12-19(16)6/h14-16H,7-13H2,1-6H3.
What are the key properties of (5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate?
(5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate has a molecular weight of 297.48 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-4-propylheptan-2-yl) 1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 166922074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).