3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate

C14H25NO4 — CID 71154758

IUPAC3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
SMILESCCCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO4/c1-5-6-9-18-12(16)11-7-8-15(10-11)13(17)19-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyYSBUHEHJDJHFPM-NSHDSACASA-N
MW271.36 g/mol
LogP2.59
Rot. Bonds4

About 3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate

3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate (PubChem CID 71154758) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
PubChem CID71154758
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
SMILESCCCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO4/c1-5-6-9-18-12(16)11-7-8-15(10-11)13(17)19-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyYSBUHEHJDJHFPM-NSHDSACASA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 151049180
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
butyl 1-acetylpiperidine-4-carboxylate
CID 112724765
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
tert-butyl 3-pentanoylpiperidine-1-carboxylate
CID 82092945
tert-butyl 3-(1-aminononyl)pyrrolidine-1-carboxylate
CID 107092283
1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55443009
tert-butyl 3-butyl-4-hydroxypiperidine-1-carboxylate
CID 114452023
1-O-tert-butyl 3-O-[2-(methylamino)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 47013868
4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
CID 66983847
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
butyl 1-octanoylpiperidine-4-carboxylate
CID 91728400

Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate (CID 71154758) is 3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate is CCCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate?
The InChIKey is YSBUHEHJDJHFPM-NSHDSACASA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-6-9-18-12(16)11-7-8-15(10-11)13(17)19-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of 3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate?
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate has a molecular weight of 271.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 71154758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).