tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate

C11H18N2O3 — CID 66629943

IUPACtert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1CC(C(N)=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18N2O3/c1-7-5-8(9(12)14)13(6-7)10(15)16-11(2,3)4/h8H,1,5-6H2,2-4H3,(H2,12,14)
InChIKeyMDLXUIOXKPTBFD-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.04
Rot. Bonds1

About tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate

tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate (PubChem CID 66629943) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate
PubChem CID66629943
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1CC(C(N)=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H18N2O3/c1-7-5-8(9(12)14)13(6-7)10(15)16-11(2,3)4/h8H,1,5-6H2,2-4H3,(H2,12,14)
InChIKeyMDLXUIOXKPTBFD-UHFFFAOYSA-N
XLogP1.04
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 42553065
tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate
CID 146518510
1-O-tert-butyl 2-O-ethyl 5-methylidenepiperidine-1,2-dicarboxylate
CID 172763853
tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate
CID 136621600
tert-butyl 2-methyl-5-methylidenepiperidine-1-carboxylate
CID 152995833
tert-butyl (2R)-2-(2-tert-butylsilyloxypropan-2-yl)-4-methylidenepyrrolidine-1-carboxylate
CID 154115849
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate
CID 21308807
tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate
CID 134940406
tert-butyl 4-acetyl-2-carbamoylpiperazine-1-carboxylate
CID 164925312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate (CID 66629943) is tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate is C=C1CC(C(N)=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate?
The InChIKey is MDLXUIOXKPTBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7-5-8(9(12)14)13(6-7)10(15)16-11(2,3)4/h8H,1,5-6H2,2-4H3,(H2,12,14).
What are the key properties of tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate?
tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 66629943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).