tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate

C19H28N2O2 — CID 53496142

IUPACtert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate
SMILESC=CCC(Nc1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O2/c1-5-10-16(20-15-11-7-6-8-12-15)17-13-9-14-21(17)18(22)23-19(2,3)4/h5-8,11-12,16-17,20H,1,9-10,13-14H2,2-4H3/t16?,17-/m0/s1
InChIKeyGXEFBXOVOMTCRV-DJNXLDHESA-N
MW316.44 g/mol
LogP4.44
Rot. Bonds5

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

tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate (PubChem CID 53496142) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate
PubChem CID53496142
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Nametert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate
SMILESC=CCC(Nc1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O2/c1-5-10-16(20-15-11-7-6-8-12-15)17-13-9-14-21(17)18(22)23-19(2,3)4/h5-8,11-12,16-17,20H,1,9-10,13-14H2,2-4H3/t16?,17-/m0/s1
InChIKeyGXEFBXOVOMTCRV-DJNXLDHESA-N
XLogP4.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 102537736
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tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate
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2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
tert-butyl (2S)-2-[(1R)-1-[benzyl(hydroxy)amino]propyl]pyrrolidine-1-carboxylate
CID 100985144
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate
CID 68998686
tert-butyl (2S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 14808647
tert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate
CID 144620597
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate (CID 53496142) is tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate is C=CCC(Nc1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate?
The InChIKey is GXEFBXOVOMTCRV-DJNXLDHESA-N. The full InChI is InChI=1S/C19H28N2O2/c1-5-10-16(20-15-11-7-6-8-12-15)17-13-9-14-21(17)18(22)23-19(2,3)4/h5-8,11-12,16-17,20H,1,9-10,13-14H2,2-4H3/t16?,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 53496142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).