1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate

C31H35N3O6 — CID 175100167

IUPAC1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate
SMILESC=CCOC(=O)CCC(C(=O)OC(C)(C)C)n1cnc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H35N3O6/c1-5-16-38-28(35)15-14-27(29(36)40-31(2,3)4)34-18-21(33-20-34)17-32-30(37)39-19-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26/h5-13,18,20,26-27H,1,14-17,19H2,2-4H3,(H,32,37)
InChIKeyMFPHSQYPGWBHPU-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.31
Rot. Bonds11

About 1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate

1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate (PubChem CID 175100167) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate
PubChem CID175100167
Molecular FormulaC31H35N3O6
Molecular Weight545.64 g/mol
Exact Mass545.25
IUPAC Name1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate
SMILESC=CCOC(=O)CCC(C(=O)OC(C)(C)C)n1cnc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H35N3O6/c1-5-16-38-28(35)15-14-27(29(36)40-31(2,3)4)34-18-21(33-20-34)17-32-30(37)39-19-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26/h5-13,18,20,26-27H,1,14-17,19H2,2-4H3,(H,32,37)
InChIKeyMFPHSQYPGWBHPU-UHFFFAOYSA-N
XLogP5.31
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
(4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 153400898
prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate
CID 171841898
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate
CID 155135673
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate
CID 161445836
1-O-octyl 5-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 166076206
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 85251388
2-methylbut-3-en-2-yl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 91976784
prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 158278518
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate (CID 175100167) is 1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate is C=CCOC(=O)CCC(C(=O)OC(C)(C)C)n1cnc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate?
The InChIKey is MFPHSQYPGWBHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-5-16-38-28(35)15-14-27(29(36)40-31(2,3)4)34-18-21(33-20-34)17-32-30(37)39-19-26-24-12-8-6-10-22(24)23-11-7-9-13-25(23)26/h5-13,18,20,26-27H,1,14-17,19H2,2-4H3,(H,32,37).
What are the key properties of 1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate?
1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate has a molecular weight of 545.64 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-prop-2-enyl 2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]imidazol-1-yl]pentanedioate is sourced from PubChem (CID 175100167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).