tert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C26H34N2O4 — CID 142337475

IUPACtert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC=C/C=C\C(=C/C=C)COc1ccc(CNC(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C26H34N2O4/c1-6-8-10-21(9-7-2)19-31-23-13-11-20(12-14-23)17-27-24(29)22-15-16-28(18-22)25(30)32-26(3,4)5/h6-14,22H,1-2,15-19H2,3-5H3,(H,27,29)/b10-8-,21-9+
InChIKeyGFOPLOMTVTUMFI-GMEJTSDOSA-N
MW438.57 g/mol
LogP4.79
Rot. Bonds9

About tert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 142337475) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID142337475
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Nametert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESC=C/C=C\C(=C/C=C)COc1ccc(CNC(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C26H34N2O4/c1-6-8-10-21(9-7-2)19-31-23-13-11-20(12-14-23)17-27-24(29)22-15-16-28(18-22)25(30)32-26(3,4)5/h6-14,22H,1-2,15-19H2,3-5H3,(H,27,29)/b10-8-,21-9+
InChIKeyGFOPLOMTVTUMFI-GMEJTSDOSA-N
XLogP4.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744147
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl 3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 56552152
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine
CID 172717342
tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 40707660
tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 129067461
tert-butyl 3-(3-phenylprop-2-enoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094506
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67294567
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 142337475) is tert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is C=C/C=C\C(=C/C=C)COc1ccc(CNC(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GFOPLOMTVTUMFI-GMEJTSDOSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-6-8-10-21(9-7-2)19-31-23-13-11-20(12-14-23)17-27-24(29)22-15-16-28(18-22)25(30)32-26(3,4)5/h6-14,22H,1-2,15-19H2,3-5H3,(H,27,29)/b10-8-,21-9+.
What are the key properties of tert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[(2E,3Z)-2-prop-2-enylidenehexa-3,5-dienoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142337475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).