tert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate

C22H39NO4 — CID 44516700

IUPACtert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate
SMILESCCCC[C@H]1CC[C@@H](/C=C\CC2(CCC)OCCO2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO4/c1-6-8-10-18-12-13-19(23(18)20(24)27-21(3,4)5)11-9-15-22(14-7-2)25-16-17-26-22/h9,11,18-19H,6-8,10,12-17H2,1-5H3/b11-9-/t18-,19+/m0/s1
InChIKeyUIDVWUQUOHASRX-INOCBIGXSA-N
MW381.56 g/mol
LogP5.43
Rot. Bonds8

About tert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 44516700) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID44516700
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Nametert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate
SMILESCCCC[C@H]1CC[C@@H](/C=C\CC2(CCC)OCCO2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO4/c1-6-8-10-18-12-13-19(23(18)20(24)27-21(3,4)5)11-9-15-22(14-7-2)25-16-17-26-22/h9,11,18-19H,6-8,10,12-17H2,1-5H3/b11-9-/t18-,19+/m0/s1
InChIKeyUIDVWUQUOHASRX-INOCBIGXSA-N
XLogP5.43
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate (CID 44516700) is tert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate is CCCC[C@H]1CC[C@@H](/C=C\CC2(CCC)OCCO2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is UIDVWUQUOHASRX-INOCBIGXSA-N. The full InChI is InChI=1S/C22H39NO4/c1-6-8-10-18-12-13-19(23(18)20(24)27-21(3,4)5)11-9-15-22(14-7-2)25-16-17-26-22/h9,11,18-19H,6-8,10,12-17H2,1-5H3/b11-9-/t18-,19+/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 381.56 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-butyl-5-[(Z)-3-(2-propyl-1,3-dioxolan-2-yl)prop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 44516700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).