methyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde

C16H29NO3 — CID 178096629

IUPACmethyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde
SMILESCC[C@@]1(C)[C@H](C)CC[C@@H]1C(=O)OC.O=CN1CCCC1
InChIInChI=1S/C11H20O2.C5H9NO/c1-5-11(3)8(2)6-7-9(11)10(12)13-4;7-5-6-3-1-2-4-6/h8-9H,5-7H2,1-4H3;5H,1-4H2/t8-,9-,11+;/m1./s1
InChIKeyOPAXEMMGAMZSDL-DDLFKVEVSA-N
MW283.41 g/mol
LogP2.86
Rot. Bonds3

About methyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde

methyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde (PubChem CID 178096629) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is methyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Namemethyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde
PubChem CID178096629
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Namemethyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde
SMILESCC[C@@]1(C)[C@H](C)CC[C@@H]1C(=O)OC.O=CN1CCCC1
InChIInChI=1S/C11H20O2.C5H9NO/c1-5-11(3)8(2)6-7-9(11)10(12)13-4;7-5-6-3-1-2-4-6/h8-9H,5-7H2,1-4H3;5H,1-4H2/t8-,9-,11+;/m1./s1
InChIKeyOPAXEMMGAMZSDL-DDLFKVEVSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde?
The IUPAC name of methyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde (CID 178096629) is methyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde.
What is the SMILES notation for methyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde?
The canonical SMILES for methyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde is CC[C@@]1(C)[C@H](C)CC[C@@H]1C(=O)OC.O=CN1CCCC1.
What is the InChIKey of methyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde?
The InChIKey is OPAXEMMGAMZSDL-DDLFKVEVSA-N. The full InChI is InChI=1S/C11H20O2.C5H9NO/c1-5-11(3)8(2)6-7-9(11)10(12)13-4;7-5-6-3-1-2-4-6/h8-9H,5-7H2,1-4H3;5H,1-4H2/t8-,9-,11+;/m1./s1.
What are the key properties of methyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde?
methyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde has a molecular weight of 283.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R)-2-ethyl-2,3-dimethylcyclopentane-1-carboxylate;pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 178096629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).