1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate

C16H27NO4 — CID 143352931

IUPAC1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CC=C(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-11(2)7-8-12-9-10-17(13(12)14(18)20-6)15(19)21-16(3,4)5/h7,12-13H,8-10H2,1-6H3/t12-,13-/m0/s1
InChIKeyFTWPVYLZWXAGDY-STQMWFEESA-N
MW297.39 g/mol
LogP3.14
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 143352931) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate
PubChem CID143352931
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CC=C(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-11(2)7-8-12-9-10-17(13(12)14(18)20-6)15(19)21-16(3,4)5/h7,12-13H,8-10H2,1-6H3/t12-,13-/m0/s1
InChIKeyFTWPVYLZWXAGDY-STQMWFEESA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.14
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 (2S,3R)-3-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15342156
1-O-tert-butyl 2-O-methyl 3-aminopyrrolidine-1,2-dicarboxylate;hydrochloride
CID 138115054
1-O-tert-butyl 2-O,3-O-dimethyl (2R,3S)-piperidine-1,2,3-tricarboxylate
CID 174297220
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
3-[(2S,3S)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 11845237
1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 95735548
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
1-O-tert-butyl 2-O-methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793219
(2S,3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54475314
(2S,3R)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86326501
1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
CID 172878152
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate (CID 143352931) is 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H](CC=C(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is FTWPVYLZWXAGDY-STQMWFEESA-N. The full InChI is InChI=1S/C16H27NO4/c1-11(2)7-8-12-9-10-17(13(12)14(18)20-6)15(19)21-16(3,4)5/h7,12-13H,8-10H2,1-6H3/t12-,13-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.14, 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 (2S,3S)-3-(3-methylbut-2-enyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 143352931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).