(1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate

C28H22N2O7 — CID 178193977

IUPAC(1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate
SMILESO=C(N[C@H]1COC[C@H]1C(=O)ON1C(=O)c2ccccc2C1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H22N2O7/c31-25-20-11-5-6-12-21(20)26(32)30(25)37-27(33)23-13-35-15-24(23)29-28(34)36-14-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,22-24H,13-15H2,(H,29,34)/t23-,24+/m1/s1
InChIKeyWOZHTLMOZVAOOZ-RPWUZVMVSA-N
MW498.49 g/mol
LogP3.29
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate

(1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate (PubChem CID 178193977) has the molecular formula C28H22N2O7 and a molecular weight of 498.49 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate
PubChem CID178193977
Molecular FormulaC28H22N2O7
Molecular Weight498.49 g/mol
Exact Mass498.14
IUPAC Name(1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate
SMILESO=C(N[C@H]1COC[C@H]1C(=O)ON1C(=O)c2ccccc2C1=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H22N2O7/c31-25-20-11-5-6-12-21(20)26(32)30(25)37-27(33)23-13-35-15-24(23)29-28(34)36-14-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,22-24H,13-15H2,(H,29,34)/t23-,24+/m1/s1
InChIKeyWOZHTLMOZVAOOZ-RPWUZVMVSA-N
XLogP3.29
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[(3R,4S)-4-hydroxyoxolan-3-yl]carbamate
CID 130689635
9H-fluoren-9-ylmethyl N-(oxolan-3-yl)carbamate
CID 166803824
cis-(1S,3R)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 178198355
3-O-(1,3-dioxoisoindol-2-yl) 1-O-(9H-fluoren-9-ylmethyl) (2S,3S)-2-methylpiperidine-1,3-dicarboxylate
CID 178202346
9H-fluoren-9-ylmethyl N-[(3S)-2-oxooxetan-3-yl]carbamate
CID 11130659
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
(3S)-4-(1,3-dioxoisoindol-2-yl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 175863465
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
(1R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxycyclopentane-1-carboxylic acid
CID 11624815
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180
cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate
CID 178195175

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate (CID 178193977) is (1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate is O=C(N[C@H]1COC[C@H]1C(=O)ON1C(=O)c2ccccc2C1=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate?
The InChIKey is WOZHTLMOZVAOOZ-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H22N2O7/c31-25-20-11-5-6-12-21(20)26(32)30(25)37-27(33)23-13-35-15-24(23)29-28(34)36-14-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,22-24H,13-15H2,(H,29,34)/t23-,24+/m1/s1.
What are the key properties of (1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate?
(1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate has a molecular weight of 498.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) (3S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carboxylate is sourced from PubChem (CID 178193977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).