2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate

C14H21NO4 — CID 10956492

IUPAC2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CCC[C@H]1C(=O)OCC=C(C)C
InChIInChI=1S/C14H21NO4/c1-4-9-19-14(17)15-8-5-6-12(15)13(16)18-10-7-11(2)3/h4,7,12H,1,5-6,8-10H2,2-3H3/t12-/m0/s1
InChIKeyXJFSFPBPZCELMI-LBPRGKRZSA-N
MW267.32 g/mol
LogP2.28
Rot. Bonds5

About 2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 10956492) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID10956492
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1CCC[C@H]1C(=O)OCC=C(C)C
InChIInChI=1S/C14H21NO4/c1-4-9-19-14(17)15-8-5-6-12(15)13(16)18-10-7-11(2)3/h4,7,12H,1,5-6,8-10H2,2-3H3/t12-/m0/s1
InChIKeyXJFSFPBPZCELMI-LBPRGKRZSA-N
XLogP2.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.28
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

2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
CID 6424266
4-oxo-4-[(2R)-2-prop-2-enoxycarbonylpyrrolidin-1-yl]butanoic acid
CID 156834948
prop-2-enyl (2S)-1-hex-5-enoylpyrrolidine-2-carboxylate
CID 90084445
1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837169
bis(prop-2-enyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 139678210
4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 114421064
1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837282
prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate
CID 134442983
2,2-dimethylpropyl 1-prop-2-enoylpyrrolidine-2-carboxylate
CID 14282278
bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate
CID 91721202
1-O-(2-methoxyethyl) 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91725937
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 10956492) is 2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1CCC[C@H]1C(=O)OCC=C(C)C.
What is the InChIKey of 2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is XJFSFPBPZCELMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-9-19-14(17)15-8-5-6-12(15)13(16)18-10-7-11(2)3/h4,7,12H,1,5-6,8-10H2,2-3H3/t12-/m0/s1.
What are the key properties of 2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10956492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).