(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate

C11H16NO4- — CID 42553065

IUPAC(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
SMILESC=C1C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H17NO4/c1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h8H,1,5-6H2,2-4H3,(H,13,14)/p-1/t8-/m0/s1
InChIKeyULLGRIBXGPATMA-QMMMGPOBSA-M
MW226.25 g/mol
LogP0.30
Rot. Bonds1

About (2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate

(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate (PubChem CID 42553065) has the molecular formula C11H16NO4- and a molecular weight of 226.25 g/mol. Its IUPAC name is (2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
PubChem CID42553065
Molecular FormulaC11H16NO4-
Molecular Weight226.25 g/mol
Exact Mass226.11
IUPAC Name(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
SMILESC=C1C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H17NO4/c1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h8H,1,5-6H2,2-4H3,(H,13,14)/p-1/t8-/m0/s1
InChIKeyULLGRIBXGPATMA-QMMMGPOBSA-M
XLogP0.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate
CID 66629943
tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate
CID 146518510
tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate
CID 136621600
tert-butyl 2-methyl-5-methylidenepiperidine-1-carboxylate
CID 152995833
1-O-tert-butyl 2-O-ethyl 5-methylidenepiperidine-1,2-dicarboxylate
CID 172763853
tert-butyl (2R)-2-(2-tert-butylsilyloxypropan-2-yl)-4-methylidenepyrrolidine-1-carboxylate
CID 154115849
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 26599271
tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate
CID 134940406
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl (2S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-methylidenepyrrolidine-1-carboxylate
CID 157399744

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate (CID 42553065) is (2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate is C=C1C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The InChIKey is ULLGRIBXGPATMA-QMMMGPOBSA-M. The full InChI is InChI=1S/C11H17NO4/c1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h8H,1,5-6H2,2-4H3,(H,13,14)/p-1/t8-/m0/s1.
What are the key properties of (2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate has a molecular weight of 226.25 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42553065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).