1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate

C17H31NO5 — CID 103886310

IUPAC1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCCCOCCC1(C(=O)OC)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-6-7-12-22-13-10-17(14(19)21-5)9-8-11-18(17)15(20)23-16(2,3)4/h6-13H2,1-5H3
InChIKeyDPHPEOYFWPDNGX-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.14
Rot. Bonds7

About 1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 103886310) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID103886310
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Name1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCCCOCCC1(C(=O)OC)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-6-7-12-22-13-10-17(14(19)21-5)9-8-11-18(17)15(20)23-16(2,3)4/h6-13H2,1-5H3
InChIKeyDPHPEOYFWPDNGX-UHFFFAOYSA-N
XLogP3.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
CID 113345952
1-O-tert-butyl 2-O-methyl 2-pent-3-ynylpyrrolidine-1,2-dicarboxylate
CID 104808923
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-(2-methylpropyl)pyrrolidine-1,2-dicarboxylate
CID 83079865
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
1-O-tert-butyl 2-O-methyl 2-[(Z)-4-bromobut-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 139383900
2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 142762998
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-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate
CID 102146438
1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150937032

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate (CID 103886310) is 1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate is CCCCOCCC1(C(=O)OC)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is DPHPEOYFWPDNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-6-7-12-22-13-10-17(14(19)21-5)9-8-11-18(17)15(20)23-16(2,3)4/h6-13H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 103886310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).