tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate

C14H25NO2 — CID 162399038

IUPACtert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
SMILESCCC/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO2/c1-5-6-7-9-12-10-8-11-15(12)13(16)17-14(2,3)4/h7,9,12H,5-6,8,10-11H2,1-4H3/b9-7+/t12-/m1/s1
InChIKeyDCOMUGMXSWRBRL-YPUOHESYSA-N
MW239.36 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 162399038) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
PubChem CID162399038
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nametert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
SMILESCCC/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO2/c1-5-6-7-9-12-10-8-11-15(12)13(16)17-14(2,3)4/h7,9,12H,5-6,8,10-11H2,1-4H3/b9-7+/t12-/m1/s1
InChIKeyDCOMUGMXSWRBRL-YPUOHESYSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 162398405
tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
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tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 52916325
tert-butyl 2-[(Z)-2-sulfamoylethenyl]pyrrolidine-1-carboxylate
CID 175162311
tert-butyl (2R)-2-(2-sulfamoylethenyl)pyrrolidine-1-carboxylate
CID 175741866
tert-butyl (2S)-2-(2-methylprop-1-enyl)piperidine-1-carboxylate
CID 45276350
tert-butyl 2-[2-[4-(bromomethyl)phenyl]ethenyl]pyrrolidine-1-carboxylate
CID 68765292

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate (CID 162399038) is tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate is CCC/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is DCOMUGMXSWRBRL-YPUOHESYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-5-6-7-9-12-10-8-11-15(12)13(16)17-14(2,3)4/h7,9,12H,5-6,8,10-11H2,1-4H3/b9-7+/t12-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 239.36 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162399038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).