1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate

C16H25NO4 — CID 104808923

IUPAC1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate
SMILESCC#CCCC1(C(=O)OC)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-6-7-8-10-16(13(18)20-5)11-9-12-17(16)14(19)21-15(2,3)4/h8-12H2,1-5H3
InChIKeyWXNUOQFVPLTPIR-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.73
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate (PubChem CID 104808923) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate
PubChem CID104808923
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate
SMILESCC#CCCC1(C(=O)OC)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO4/c1-6-7-8-10-16(13(18)20-5)11-9-12-17(16)14(19)21-15(2,3)4/h8-12H2,1-5H3
InChIKeyWXNUOQFVPLTPIR-UHFFFAOYSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
CID 86586305
1-O-tert-butyl 2-O-methyl 2-(2-hydroxyethyl)piperidine-1,2-dicarboxylate
CID 139654810
1-O-tert-butyl 2-O-methyl 2-(2-methylpropyl)pyrrolidine-1,2-dicarboxylate
CID 83079865
1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl 2-[(1-ethylcyclopropyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 118132080
1-O-tert-butyl 2-O-methyl 2-[(Z)-4-bromobut-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 139383900
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
CID 113345952
1-O-tert-butyl 2-O-methyl (2S)-2-[(Z)-3-[tert-butyl(dimethyl)silyl]prop-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 102086980
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate
CID 90330161
1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150937032
1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate
CID 103886306

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate (CID 104808923) is 1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate is CC#CCCC1(C(=O)OC)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate?
The InChIKey is WXNUOQFVPLTPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-7-8-10-16(13(18)20-5)11-9-12-17(16)14(19)21-15(2,3)4/h8-12H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.73, 3 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-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 104808923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).