methyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate

C12H21NO2 — CID 122375869

IUPACmethyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN[C@H]1C1CCCCC1
InChIInChI=1S/C12H21NO2/c1-15-12(14)10-7-8-13-11(10)9-5-3-2-4-6-9/h9-11,13H,2-8H2,1H3/t10-,11-/m0/s1
InChIKeyXLQVBSKCAYKALW-QWRGUYRKSA-N
MW211.30 g/mol
LogP1.72
Rot. Bonds2

About methyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate

methyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate (PubChem CID 122375869) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate
PubChem CID122375869
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN[C@H]1C1CCCCC1
InChIInChI=1S/C12H21NO2/c1-15-12(14)10-7-8-13-11(10)9-5-3-2-4-6-9/h9-11,13H,2-8H2,1H3/t10-,11-/m0/s1
InChIKeyXLQVBSKCAYKALW-QWRGUYRKSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-Aza-bicyclo[3.2.1]octane-6-carboxylic acid methyl ester
CID 44304818
Ethyl 7-azabicyclo(2.2.1)heptane-2-carboxylate
CID 53429385
8-Azabicyclo[3.2.1]octane-3-carboxylic acid, methyl ester, hydrochloride (1:1), (3-exo)-
CID 86811242
rac-(3R,4R)-4-cyclohexylpyrrolidine-3-carboxylic acid
CID 129369626
rac-methyl (3aR,7aS)-octahydro-1H-indole-3a-carboxylate hydrochloride
CID 137935245
Methyl (2r,4s)-5-azaspiro[3.4]octane-2-carboxylate
CID 137942441
methyl 2-[(1R,3R,4S)-2-azabicyclo[2.2.1]heptan-3-yl]acetate hydrochloride
CID 145874825
rac-methyl(3R,4R)-4-cyclohexylpyrrolidine-3-carboxylatehydrochloride
CID 155822502
rac-methyl (2R,3S)-2-cyclopropylpyrrolidine-3-carboxylate
CID 155858437
methyl octahydro-1H-indole-6-carboxylate hydrochloride
CID 155858781
Methyl 6-azabicyclo[3.2.1]octane-1-carboxylate hydrochloride
CID 165946433
Methyl 2-azaspiro[4.6]undecane-4-carboxylate hydrochloride
CID 165947131

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate (CID 122375869) is methyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN[C@H]1C1CCCCC1.
What is the InChIKey of methyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate?
The InChIKey is XLQVBSKCAYKALW-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H21NO2/c1-15-12(14)10-7-8-13-11(10)9-5-3-2-4-6-9/h9-11,13H,2-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate?
methyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-cyclohexylpyrrolidine-3-carboxylate is sourced from PubChem (CID 122375869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).