benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate

C28H24N2O6 — CID 132532259

IUPACbenzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate
SMILESO=C(CN1C(=O)CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C1=O)OCc1ccccc1
InChIInChI=1S/C28H24N2O6/c31-25-14-24(27(33)30(25)15-26(32)35-16-18-8-2-1-3-9-18)29-28(34)36-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,29,34)
InChIKeyCACMDXIZUIEHOU-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.40
Rot. Bonds7

About benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate

benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate (PubChem CID 132532259) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate
PubChem CID132532259
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Namebenzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate
SMILESO=C(CN1C(=O)CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C1=O)OCc1ccccc1
InChIInChI=1S/C28H24N2O6/c31-25-14-24(27(33)30(25)15-26(32)35-16-18-8-2-1-3-9-18)29-28(34)36-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,29,34)
InChIKeyCACMDXIZUIEHOU-UHFFFAOYSA-N
XLogP3.40
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
CID 14666416
benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
CID 177498904
ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
CID 3736187
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopiperidin-1-yl]acetic acid
CID 4712604
(2S)-2-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxopyrrolidin-1-yl]-4-methylpentanoic acid
CID 45024429
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
9H-fluoren-9-ylmethyl N-[(3R)-2,5-dioxooxolan-3-yl]carbamate
CID 102482315
9H-fluoren-9-ylmethyl N-[(3S)-2-oxooxetan-3-yl]carbamate
CID 11130659
benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
CID 46192464
(3S,6S,8R,8aR)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-8-hydroxy-5-oxo-8-phenyl-1,2,3,6,7,8a-hexahydroindolizine-3-carboxylic acid
CID 10984073
benzyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]carbamate
CID 141445074
9H-fluoren-9-ylmethyl N-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)carbamate
CID 122234210

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate?
The IUPAC name of benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate (CID 132532259) is benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate is O=C(CN1C(=O)CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate?
The InChIKey is CACMDXIZUIEHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6/c31-25-14-24(27(33)30(25)15-26(32)35-16-18-8-2-1-3-9-18)29-28(34)36-17-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-24H,14-17H2,(H,29,34).
What are the key properties of benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate?
benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate has a molecular weight of 484.51 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,5-dioxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 132532259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).