cyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate

C12H21NO2 — CID 138968104

IUPACcyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate
SMILESCN1CCC[C@H]1C(=O)OC1CCCCC1
InChIInChI=1S/C12H21NO2/c1-13-9-5-8-11(13)12(14)15-10-6-3-2-4-7-10/h10-11H,2-9H2,1H3/t11-/m0/s1
InChIKeyPAAYCGTXQINDIO-NSHDSACASA-N
MW211.30 g/mol
LogP1.96
Rot. Bonds2

About cyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate

cyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate (PubChem CID 138968104) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is cyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate
PubChem CID138968104
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namecyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate
SMILESCN1CCC[C@H]1C(=O)OC1CCCCC1
InChIInChI=1S/C12H21NO2/c1-13-9-5-8-11(13)12(14)15-10-6-3-2-4-7-10/h10-11H,2-9H2,1H3/t11-/m0/s1
InChIKeyPAAYCGTXQINDIO-NSHDSACASA-N
XLogP1.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Trepirium Iodide
CID 71512
Ethyl (S)-(-)-1-Ethyl-2-pyrrolidinecarboxylate
CID 10942897
Ethyl (R)-(+)-1-Ethyl-2-pyrrolidinecarboxylate
CID 44630281
Proline, N-methyl-, butyl ester
CID 527835
Hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 86010353
Antitumor agent-115
CID 168476172
Octadecyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177638310
Octyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177638532
Butyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177638587
Ethyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177638641
Decyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177638647
Tetradecyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177639649

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of cyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate (CID 138968104) is cyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for cyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for cyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate is CN1CCC[C@H]1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is PAAYCGTXQINDIO-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO2/c1-13-9-5-8-11(13)12(14)15-10-6-3-2-4-7-10/h10-11H,2-9H2,1H3/t11-/m0/s1.
What are the key properties of cyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate?
cyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 138968104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).