butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate

C11H22N2O2 — CID 58092718

IUPACbutyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@H](N(C)C)CN1
InChIInChI=1S/C11H22N2O2/c1-4-5-6-15-11(14)10-7-9(8-12-10)13(2)3/h9-10,12H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyNNQUSUAAPJMGSX-UWVGGRQHSA-N
MW214.31 g/mol
LogP0.62
Rot. Bonds5

About butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate

butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate (PubChem CID 58092718) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
PubChem CID58092718
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Namebutyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@H](N(C)C)CN1
InChIInChI=1S/C11H22N2O2/c1-4-5-6-15-11(14)10-7-9(8-12-10)13(2)3/h9-10,12H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyNNQUSUAAPJMGSX-UWVGGRQHSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63843699
pentyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63842504
butyl 4-formylpyrrolidine-2-carboxylate
CID 152730408
methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 66880559
octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 70134324
butyl (2S)-piperidine-2-carboxylate
CID 54130362
pentyl 4-methylpiperidine-2-carboxylate
CID 114425079
butyl 4-oxoazetidine-2-carboxylate
CID 70500424
pentyl piperazine-2-carboxylate
CID 173092252
2-propan-2-yloxyethyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 78999645
pentyl 4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
CID 169203843
butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 118312112

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate (CID 58092718) is butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1C[C@H](N(C)C)CN1.
What is the InChIKey of butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate?
The InChIKey is NNQUSUAAPJMGSX-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-4-5-6-15-11(14)10-7-9(8-12-10)13(2)3/h9-10,12H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate?
butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate has a molecular weight of 214.31 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 58092718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).