tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate

C15H27NO4 — CID 81003523

IUPACtert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate
SMILESCOCC(C)CC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-11(10-19-5)9-13(17)16-8-6-7-12(16)14(18)20-15(2,3)4/h11-12H,6-10H2,1-5H3/t11?,12-/m0/s1
InChIKeySEBVYNZSFXSUSV-KIYNQFGBSA-N
MW285.38 g/mol
LogP1.99
Rot. Bonds5

About tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate (PubChem CID 81003523) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate
PubChem CID81003523
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nametert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate
SMILESCOCC(C)CC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-11(10-19-5)9-13(17)16-8-6-7-12(16)14(18)20-15(2,3)4/h11-12H,6-10H2,1-5H3/t11?,12-/m0/s1
InChIKeySEBVYNZSFXSUSV-KIYNQFGBSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 81003896
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364
tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate
CID 103209836
2-O-tert-butyl 1-O-(2-methylpropyl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 115536127
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2S)-1-butanoylpiperidine-2-carboxylate
CID 139635911
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
tert-butyl (2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylate
CID 81002524
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
ethyl 1-(3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 114875756

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate (CID 81003523) is tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate is COCC(C)CC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is SEBVYNZSFXSUSV-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H27NO4/c1-11(10-19-5)9-13(17)16-8-6-7-12(16)14(18)20-15(2,3)4/h11-12H,6-10H2,1-5H3/t11?,12-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 285.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81003523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).