tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate

C14H25NO4 — CID 115537254

IUPACtert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C(C)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-6-18-12(16)10(2)15-9-7-8-11(15)13(17)19-14(3,4)5/h10-11H,6-9H2,1-5H3/t10?,11-/m0/s1
InChIKeyBQTHHKBCSHIASH-DTIOYNMSSA-N
MW271.36 g/mol
LogP1.74
Rot. Bonds4

About tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate (PubChem CID 115537254) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate
PubChem CID115537254
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C(C)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-6-18-12(16)10(2)15-9-7-8-11(15)13(17)19-14(3,4)5/h10-11H,6-9H2,1-5H3/t10?,11-/m0/s1
InChIKeyBQTHHKBCSHIASH-DTIOYNMSSA-N
XLogP1.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-1-[1-(butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 115537692
tert-butyl (2R)-1-propan-2-ylpyrrolidine-2-carboxylate
CID 115320230
methyl 1-(1-ethoxy-1-oxopropan-2-yl)piperidine-2-carboxylate
CID 115536932
ethyl 1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 62028386
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl 1-[1-[(2-ethoxy-2-oxoethyl)amino]ethyl]piperidine-2-carboxylate
CID 67780429
tert-butyl (2R)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 115537691
tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 115537272
ethyl 1-[1-(dimethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 62028384
ethyl 1-[1-(tert-butylamino)-1-oxopropan-2-yl]piperidine-2-carboxylate
CID 78913541
ethyl 1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]pyrrolidine-2-carboxylate
CID 62028568
tert-butyl 1-propylpyrrolidine-2-carboxylate
CID 23383587

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate (CID 115537254) is tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate is CCOC(=O)C(C)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is BQTHHKBCSHIASH-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H25NO4/c1-6-18-12(16)10(2)15-9-7-8-11(15)13(17)19-14(3,4)5/h10-11H,6-9H2,1-5H3/t10?,11-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 115537254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).