1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene

C20H31NO4 — CID 143105082

IUPAC1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
SMILESC=C(C)C.CC.COC(=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO4.C4H8.C2H6/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11;1-4(2)3;1-2/h2-4,6-7,12H,5,8-10H2,1H3;1H2,2-3H3;1-2H3
InChIKeyUZVIIQKVPSCNFJ-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.57
Rot. Bonds3

About 1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene

1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene (PubChem CID 143105082) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
PubChem CID143105082
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
SMILESC=C(C)C.CC.COC(=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO4.C4H8.C2H6/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11;1-4(2)3;1-2/h2-4,6-7,12H,5,8-10H2,1H3;1H2,2-3H3;1-2H3
InChIKeyUZVIIQKVPSCNFJ-UHFFFAOYSA-N
XLogP4.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.57
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

methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
benzyl 4-(2-methoxycarbonylpyrrolidine-1-carbonyl)-1,3-thiazolidine-3-carboxylate
CID 14556723
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate
CID 59850464
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 84576697
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene?
The IUPAC name of 1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene (CID 143105082) is 1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene.
What is the SMILES notation for 1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene?
The canonical SMILES for 1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene is C=C(C)C.CC.COC(=O)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene?
The InChIKey is UZVIIQKVPSCNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4.C4H8.C2H6/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11;1-4(2)3;1-2/h2-4,6-7,12H,5,8-10H2,1H3;1H2,2-3H3;1-2H3.
What are the key properties of 1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene?
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene has a molecular weight of 349.47 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene is sourced from PubChem (CID 143105082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).