1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate

C16H27NO4 — CID 73010431

IUPAC1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate
SMILESC=C(CCCC)OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-7-9-12(2)20-14(18)13-10-8-11-17(13)15(19)21-16(3,4)5/h13H,2,6-11H2,1,3-5H3
InChIKeyRWMLVJCGNZUBOG-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.63
Rot. Bonds5

About 1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate (PubChem CID 73010431) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate
PubChem CID73010431
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate
SMILESC=C(CCCC)OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-7-9-12(2)20-14(18)13-10-8-11-17(13)15(19)21-16(3,4)5/h13H,2,6-11H2,1,3-5H3
InChIKeyRWMLVJCGNZUBOG-UHFFFAOYSA-N
XLogP3.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
tert-butyl 2-(5-bromopent-1-en-2-yl)pyrrolidine-1-carboxylate
CID 101202508
tert-butyl 2-but-1-en-2-ylpiperidine-1-carboxylate
CID 102537800
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 118255429
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383
tert-butyl 2-[butyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110415924
tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
CID 165464367
CID 155769942
CID 155769942

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate (CID 73010431) is 1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate is C=C(CCCC)OC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate?
The InChIKey is RWMLVJCGNZUBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-7-9-12(2)20-14(18)13-10-8-11-17(13)15(19)21-16(3,4)5/h13H,2,6-11H2,1,3-5H3.
What are the key properties of 1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 73010431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).