tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate

C14H23NO3 — CID 81004131

IUPACtert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
SMILESCC(C)=CC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-10(2)9-12(16)15-8-6-7-11(15)13(17)18-14(3,4)5/h9,11H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyBTOBDLNXPDPYMI-NSHDSACASA-N
MW253.34 g/mol
LogP2.29
Rot. Bonds2

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

tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate (PubChem CID 81004131) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
PubChem CID81004131
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
SMILESCC(C)=CC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-10(2)9-12(16)15-8-6-7-11(15)13(17)18-14(3,4)5/h9,11H,6-8H2,1-5H3/t11-/m0/s1
InChIKeyBTOBDLNXPDPYMI-NSHDSACASA-N
XLogP2.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2R)-1-[(4E)-hexa-2,4-dienoyl]pyrrolidine-2-carboxylate
CID 81003015
tert-butyl 2-(3-methylbut-2-enoyl)pyrrolidine-1-carboxylate
CID 15307582
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
CID 23254328
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
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-(bicyclo[3.1.0]hexane-6-carbonyl)pyrrolidine-2-carboxylate
CID 81002521
tert-butyl 1-hydroxypyrrolidine-2-carboxylate
CID 22666904
tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 81003896
tert-butyl (2R)-1-[3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
CID 10970609

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate (CID 81004131) is tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate is CC(C)=CC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate?
The InChIKey is BTOBDLNXPDPYMI-NSHDSACASA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(2)9-12(16)15-8-6-7-11(15)13(17)18-14(3,4)5/h9,11H,6-8H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81004131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).