tert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate

C18H31NO4 — CID 46854958

IUPACtert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate
SMILESC=CCC(O)[C@](O)(C/C=C/C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4/c1-6-8-12-18(22,15(20)10-7-2)14-11-9-13-19(14)16(21)23-17(3,4)5/h6-8,14-15,20,22H,2,9-13H2,1,3-5H3/b8-6+/t14-,15?,18-/m0/s1
InChIKeyPEJZXCSRXPDBDV-ZPQNAVRHSA-N
MW325.45 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate (PubChem CID 46854958) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate
PubChem CID46854958
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nametert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate
SMILESC=CCC(O)[C@](O)(C/C=C/C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4/c1-6-8-12-18(22,15(20)10-7-2)14-11-9-13-19(14)16(21)23-17(3,4)5/h6-8,14-15,20,22H,2,9-13H2,1,3-5H3/b8-6+/t14-,15?,18-/m0/s1
InChIKeyPEJZXCSRXPDBDV-ZPQNAVRHSA-N
XLogP3.02
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
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)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate (CID 46854958) is tert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate is C=CCC(O)[C@](O)(C/C=C/C)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is PEJZXCSRXPDBDV-ZPQNAVRHSA-N. The full InChI is InChI=1S/C18H31NO4/c1-6-8-12-18(22,15(20)10-7-2)14-11-9-13-19(14)16(21)23-17(3,4)5/h6-8,14-15,20,22H,2,9-13H2,1,3-5H3/b8-6+/t14-,15?,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(5S,7E)-4,5-dihydroxynona-1,7-dien-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46854958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).