1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane

C44H79N3O14 — CID 159476747

IUPAC1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane
SMILESC.C=CCC1(C(=O)OC)CCN(C(=O)OC(C)(C)C)C1.COC(=O)C1(CCCO)CCN(C(=O)OC(C)(C)C)C1.COCCCC1(C(=O)OC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27NO5.C14H25NO5.C14H23NO4.CH4/c1-14(2,3)21-13(18)16-9-8-15(11-16,12(17)20-5)7-6-10-19-4;1-13(2,3)20-12(18)15-8-7-14(10-15,6-5-9-16)11(17)19-4;1-6-7-14(11(16)18-5)8-9-15(10-14)12(17)19-13(2,3)4;/h6-11H2,1-5H3;16H,5-10H2,1-4H3;6H,1,7-10H2,2-5H3;1H4
InChIKeyLWMBRIAPWRUFPZ-UHFFFAOYSA-N
MW874.12 g/mol
LogP6.77
Rot. Bonds12

About 1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane

1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane (PubChem CID 159476747) has the molecular formula C44H79N3O14 and a molecular weight of 874.12 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane
PubChem CID159476747
Molecular FormulaC44H79N3O14
Molecular Weight874.12 g/mol
Exact Mass873.56
IUPAC Name1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane
SMILESC.C=CCC1(C(=O)OC)CCN(C(=O)OC(C)(C)C)C1.COC(=O)C1(CCCO)CCN(C(=O)OC(C)(C)C)C1.COCCCC1(C(=O)OC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27NO5.C14H25NO5.C14H23NO4.CH4/c1-14(2,3)21-13(18)16-9-8-15(11-16,12(17)20-5)7-6-10-19-4;1-13(2,3)20-12(18)15-8-7-14(10-15,6-5-9-16)11(17)19-4;1-6-7-14(11(16)18-5)8-9-15(10-14)12(17)19-13(2,3)4;/h6-11H2,1-5H3;16H,5-10H2,1-4H3;6H,1,7-10H2,2-5H3;1H4
InChIKeyLWMBRIAPWRUFPZ-UHFFFAOYSA-N
XLogP6.77
TPSA196.98 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.12
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-methyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 67479344
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-pent-4-enylpyrrolidine-3-carboxylic acid
CID 79426257
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86314284
tert-butyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 154791918
tert-butyl 3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 156726522
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
4-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 53417926
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
tert-butyl 4-[[1-(2-fluoroethyl)cyclopropanecarbonyl]amino]-4-prop-2-enylpiperidine-1-carboxylate
CID 155957664
1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate
CID 84815102
1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate
CID 165439576

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane (CID 159476747) is 1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane is C.C=CCC1(C(=O)OC)CCN(C(=O)OC(C)(C)C)C1.COC(=O)C1(CCCO)CCN(C(=O)OC(C)(C)C)C1.COCCCC1(C(=O)OC)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane?
The InChIKey is LWMBRIAPWRUFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5.C14H25NO5.C14H23NO4.CH4/c1-14(2,3)21-13(18)16-9-8-15(11-16,12(17)20-5)7-6-10-19-4;1-13(2,3)20-12(18)15-8-7-14(10-15,6-5-9-16)11(17)19-4;1-6-7-14(11(16)18-5)8-9-15(10-14)12(17)19-13(2,3)4;/h6-11H2,1-5H3;16H,5-10H2,1-4H3;6H,1,7-10H2,2-5H3;1H4.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane?
1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane has a molecular weight of 874.12 g/mol, XLogP of 6.77, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 3-(3-hydroxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-(3-methoxypropyl)pyrrolidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl 3-prop-2-enylpyrrolidine-1,3-dicarboxylate;methane is sourced from PubChem (CID 159476747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).