trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate

C17H17NO4 — CID 66881534

IUPACtrans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1CCC[C@@H]1N1C(=O)C=CC1=O
InChIInChI=1S/C17H17NO4/c19-15-9-10-16(20)18(15)14-8-4-7-13(14)17(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,9-10,13-14H,4,7-8,11H2/t13-,14-/m0/s1
InChIKeyYXTWTVAFRNKNHZ-KBPBESRZSA-N
MW299.33 g/mol
LogP1.82
Rot. Bonds4

About trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate

trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate (PubChem CID 66881534) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate
PubChem CID66881534
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Nametrans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1CCC[C@@H]1N1C(=O)C=CC1=O
InChIInChI=1S/C17H17NO4/c19-15-9-10-16(20)18(15)14-8-4-7-13(14)17(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,9-10,13-14H,4,7-8,11H2/t13-,14-/m0/s1
InChIKeyYXTWTVAFRNKNHZ-KBPBESRZSA-N
XLogP1.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate
CID 23033268
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
cis-benzyl (1S,2R)-2-(benzylamino)cyclopentane-1-carboxylate
CID 101135573
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate
CID 129196193
benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate
CID 134419696
1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate
CID 129196194
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate?
The IUPAC name of trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate (CID 66881534) is trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate?
The canonical SMILES for trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate is O=C(OCc1ccccc1)[C@H]1CCC[C@@H]1N1C(=O)C=CC1=O.
What is the InChIKey of trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate?
The InChIKey is YXTWTVAFRNKNHZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H17NO4/c19-15-9-10-16(20)18(15)14-8-4-7-13(14)17(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,9-10,13-14H,4,7-8,11H2/t13-,14-/m0/s1.
What are the key properties of trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate?
trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 66881534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).