4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate

C23H24O5 — CID 87967107

IUPAC4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](C=O)C(=O)OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C23H24O5/c1-23(2,3)28-21(25)12-17(13-24)22(26)27-14-16-8-6-10-19-18-9-5-4-7-15(18)11-20(16)19/h4-10,13,17H,11-12,14H2,1-3H3/t17-/m0/s1
InChIKeyWGTSBJFCHIVPIL-KRWDZBQOSA-N
MW380.44 g/mol
LogP3.85
Rot. Bonds6

About 4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate

4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate (PubChem CID 87967107) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate
PubChem CID87967107
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](C=O)C(=O)OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C23H24O5/c1-23(2,3)28-21(25)12-17(13-24)22(26)27-14-16-8-6-10-19-18-9-5-4-7-15(18)11-20(16)19/h4-10,13,17H,11-12,14H2,1-3H3/t17-/m0/s1
InChIKeyWGTSBJFCHIVPIL-KRWDZBQOSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-1-ylmethyl 2-chlorohexanoate
CID 175075714
9H-fluoren-1-ylmethyl 2-methylprop-2-enoate
CID 66742349
9H-fluoren-1-ylmethyl 3-phenylprop-2-enoate
CID 152662857
3-(9H-fluoren-1-ylmethoxycarbonylamino)butanoic acid
CID 174897078
(2R,4S)-1-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175363741
(2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid
CID 139831866
2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid
CID 23506292
2-[3-(9H-fluoren-1-yl)propanoyloxy]ethyl 3-(9H-fluoren-1-yl)propanoate
CID 160987584
2,2-diamino-3-(9H-fluoren-1-ylmethoxycarbonyl)heptanedioic acid
CID 174973010
1-(propan-2-yloxymethyl)-9H-fluorene
CID 58283334
9H-fluoren-1-ylmethyl 2,5-dioxopyrrolidine-1-carboxylate
CID 70186299
2-(9H-fluoren-1-yl)acetamide
CID 22939017

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate (CID 87967107) is 4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate is CC(C)(C)OC(=O)C[C@@H](C=O)C(=O)OCc1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate?
The InChIKey is WGTSBJFCHIVPIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24O5/c1-23(2,3)28-21(25)12-17(13-24)22(26)27-14-16-8-6-10-19-18-9-5-4-7-15(18)11-20(16)19/h4-10,13,17H,11-12,14H2,1-3H3/t17-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate?
4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate has a molecular weight of 380.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(9H-fluoren-1-ylmethyl) (2S)-2-formylbutanedioate is sourced from PubChem (CID 87967107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).