tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate

C13H23NO2 — CID 81002810

IUPACtert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate
SMILESC=CCCN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-5-6-9-14-10-7-8-11(14)12(15)16-13(2,3)4/h5,11H,1,6-10H2,2-4H3/t11-/m0/s1
InChIKeyVQCOKHBCXLLSCH-NSHDSACASA-N
MW225.33 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate

tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate (PubChem CID 81002810) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate
PubChem CID81002810
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nametert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate
SMILESC=CCCN1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO2/c1-5-6-9-14-10-7-8-11(14)12(15)16-13(2,3)4/h5,11H,1,6-10H2,2-4H3/t11-/m0/s1
InChIKeyVQCOKHBCXLLSCH-NSHDSACASA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-propylpyrrolidine-2-carboxylate
CID 23383587
tert-butyl (2S)-1-butylpyrrolidine-2-carboxylate
CID 81002235
tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate
CID 81001922
tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate
CID 115537600
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate
CID 80709651
tert-butyl (2R)-1-(3-methoxy-3-methylbutyl)pyrrolidine-2-carboxylate
CID 102977800
tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate
CID 103773649
tert-butyl (2R)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxylate
CID 80709141
tert-butyl (2R)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carboxylate
CID 115537592
tert-butyl (2R)-1-(cyclopropylmethyl)pyrrolidine-2-carboxylate
CID 81002802
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010129

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate (CID 81002810) is tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate is C=CCCN1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate?
The InChIKey is VQCOKHBCXLLSCH-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-6-9-14-10-7-8-11(14)12(15)16-13(2,3)4/h5,11H,1,6-10H2,2-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate?
tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 81002810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).