tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate

C13H23NO4 — CID 81003896

IUPACtert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
SMILESCOCCC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(16)10-6-5-8-14(10)11(15)7-9-17-4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyDGAZXJPPVVNSDL-JTQLQIEISA-N
MW257.33 g/mol
LogP1.36
Rot. Bonds4

About tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate (PubChem CID 81003896) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
PubChem CID81003896
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
SMILESCOCCC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(16)10-6-5-8-14(10)11(15)7-9-17-4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyDGAZXJPPVVNSDL-JTQLQIEISA-N
XLogP1.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989
tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 81003523
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate
CID 103209836
tert-butyl (2S)-1-butanoylpiperidine-2-carboxylate
CID 139635911
1-(3-methoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 60759443
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
tert-butyl (2R)-1-[2-[acetyl(methyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 81002030
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl (2S)-1-[(E)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxylate
CID 10835999

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate (CID 81003896) is tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate is COCCC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is DGAZXJPPVVNSDL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-12(16)10-6-5-8-14(10)11(15)7-9-17-4/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81003896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).