cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate

C13H21NO3 — CID 101413408

IUPACcyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESC[C@]1(C(=O)OCC2CCCCC2)CCC=[N+]1[O-]
InChIInChI=1S/C13H21NO3/c1-13(8-5-9-14(13)16)12(15)17-10-11-6-3-2-4-7-11/h9,11H,2-8,10H2,1H3/t13-/m1/s1
InChIKeyRNHIRDGISNDWJR-CYBMUJFWSA-N
MW239.31 g/mol
LogP2.24
Rot. Bonds3

About cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate

cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate (PubChem CID 101413408) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
PubChem CID101413408
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namecyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESC[C@]1(C(=O)OCC2CCCCC2)CCC=[N+]1[O-]
InChIInChI=1S/C13H21NO3/c1-13(8-5-9-14(13)16)12(15)17-10-11-6-3-2-4-7-11/h9,11H,2-8,10H2,1H3/t13-/m1/s1
InChIKeyRNHIRDGISNDWJR-CYBMUJFWSA-N
XLogP2.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 44424865
CID 44424865
CID 44444302
CID 44444302
CID 44444343
CID 44444343
CID 12168495
CID 12168495
CID 44424863
CID 44424863
CID 44424864
CID 44424864
CID 44424866
CID 44424866
CID 44424867
CID 44424867
CID 44424868
CID 44424868
CID 44444288
CID 44444288
CID 44444293
CID 44444293
CID 44444300
CID 44444300

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The IUPAC name of cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate (CID 101413408) is cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate.
What is the SMILES notation for cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The canonical SMILES for cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate is C[C@]1(C(=O)OCC2CCCCC2)CCC=[N+]1[O-].
What is the InChIKey of cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The InChIKey is RNHIRDGISNDWJR-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(8-5-9-14(13)16)12(15)17-10-11-6-3-2-4-7-11/h9,11H,2-8,10H2,1H3/t13-/m1/s1.
What are the key properties of cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate is sourced from PubChem (CID 101413408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).