butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate

C12H20N2O3 — CID 175918937

IUPACbutyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1[C@H](CC#N)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C12H20N2O3/c1-3-4-7-17-12(16)14-9(2)11(15)8-10(14)5-6-13/h9-11,15H,3-5,7-8H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyVJNNSUJYMKJNCP-HBNTYKKESA-N
MW240.30 g/mol
LogP1.66
Rot. Bonds4

About butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate

butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 175918937) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate
PubChem CID175918937
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namebutyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1[C@H](CC#N)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C12H20N2O3/c1-3-4-7-17-12(16)14-9(2)11(15)8-10(14)5-6-13/h9-11,15H,3-5,7-8H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyVJNNSUJYMKJNCP-HBNTYKKESA-N
XLogP1.66
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175819768
butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175850660
butyl 3-(cyanomethyl)-5-methoxy-2-oxo-3H-indole-1-carboxylate
CID 91692892
butyl aziridine-1-carboxylate
CID 12641
butyl 4-(4-cyanopiperidin-1-yl)piperidine-1-carboxylate
CID 69057256
butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate
CID 108558979
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl (1R,4R,5S)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175884225
butyl 2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175737016
butyl (1R,4S)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 2054835
butyl 2-(2-chloro-2-oxoethyl)piperidine-1-carboxylate
CID 126513567
butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate
CID 171569332

Frequently Asked Questions

What is the IUPAC name of butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate (CID 175918937) is butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate is CCCCOC(=O)N1[C@H](CC#N)C[C@@H](O)[C@@H]1C.
What is the InChIKey of butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate?
The InChIKey is VJNNSUJYMKJNCP-HBNTYKKESA-N. The full InChI is InChI=1S/C12H20N2O3/c1-3-4-7-17-12(16)14-9(2)11(15)8-10(14)5-6-13/h9-11,15H,3-5,7-8H2,1-2H3/t9-,10+,11+/m0/s1.
What are the key properties of butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate?
butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,3R,5R)-5-(cyanomethyl)-3-hydroxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175918937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).