tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate

C18H25NO2 — CID 134940406

IUPACtert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1C[C@H](c2cc(C)cc(C)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25NO2/c1-12-7-13(2)9-15(8-12)16-10-14(3)11-19(16)17(20)21-18(4,5)6/h7-9,16H,3,10-11H2,1-2,4-6H3/t16-/m1/s1
InChIKeyVOCJAVJDDHWCOH-MRXNPFEDSA-N
MW287.40 g/mol
LogP4.54
Rot. Bonds1

About tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate

tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate (PubChem CID 134940406) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate
PubChem CID134940406
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nametert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1C[C@H](c2cc(C)cc(C)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H25NO2/c1-12-7-13(2)9-15(8-12)16-10-14(3)11-19(16)17(20)21-18(4,5)6/h7-9,16H,3,10-11H2,1-2,4-6H3/t16-/m1/s1
InChIKeyVOCJAVJDDHWCOH-MRXNPFEDSA-N
XLogP4.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate
CID 18967904
tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane
CID 144773533
tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate
CID 146518510
tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate
CID 66629943
(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 42553065
tert-butyl 2-(3-cyano-5-fluorophenyl)-4-oxopyrrolidine-1-carboxylate
CID 66691095
tert-butyl (2R)-2-(2-tert-butylsilyloxypropan-2-yl)-4-methylidenepyrrolidine-1-carboxylate
CID 154115849
tert-butyl 2-methyl-5-methylidenepiperidine-1-carboxylate
CID 152995833
tert-butyl (2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidine-1-carboxylate
CID 118128350
1-O-tert-butyl 2-O-ethyl 5-methylidenepiperidine-1,2-dicarboxylate
CID 172763853
tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566713
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate (CID 134940406) is tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate is C=C1C[C@H](c2cc(C)cc(C)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate?
The InChIKey is VOCJAVJDDHWCOH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12-7-13(2)9-15(8-12)16-10-14(3)11-19(16)17(20)21-18(4,5)6/h7-9,16H,3,10-11H2,1-2,4-6H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 134940406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).