2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate

C14H16NO6- — CID 167333273

IUPAC2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate
SMILESO=C([O-])C1CCCCC1C(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H17NO6/c16-11-5-6-12(17)15(11)7-8-21-14(20)10-4-2-1-3-9(10)13(18)19/h5-6,9-10H,1-4,7-8H2,(H,18,19)/p-1
InChIKeyGKGYJIJVIPMXKM-UHFFFAOYSA-M
MW294.28 g/mol
LogP-0.99
Rot. Bonds5

About 2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate

2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate (PubChem CID 167333273) has the molecular formula C14H16NO6- and a molecular weight of 294.28 g/mol. Its IUPAC name is 2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate
PubChem CID167333273
Molecular FormulaC14H16NO6-
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate
SMILESO=C([O-])C1CCCCC1C(=O)OCCN1C(=O)C=CC1=O
InChIInChI=1S/C14H17NO6/c16-11-5-6-12(17)15(11)7-8-21-14(20)10-4-2-1-3-9(10)13(18)19/h5-6,9-10H,1-4,7-8H2,(H,18,19)/p-1
InChIKeyGKGYJIJVIPMXKM-UHFFFAOYSA-M
XLogP-0.99
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 18779252
cis-(1R,2S)-2-(2-bromoethoxycarbonyl)cyclohexane-1-carboxylate
CID 7052246
cis-(1R,2S)-2-ethoxycarbonylcyclohexane-1-carboxylate
CID 71423369
propyl 2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate
CID 23033268
2-(2,5-dioxopyrrol-1-yl)ethyl 2-methylpropanoate
CID 176791434
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate
CID 91697761
2-[2-[3,5-bis[2-(2-carboxycyclohexanecarbonyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy-hydroxymethyl]cyclohexane-1-carboxylic acid
CID 163685839
2-O-(2-methoxyethyl) 1-O-(2-piperidin-1-ylethyl) cyclohexane-1,2-dicarboxylate
CID 164933243
trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate
CID 66881534
bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 54156838

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate?
The IUPAC name of 2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate (CID 167333273) is 2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for 2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate is O=C([O-])C1CCCCC1C(=O)OCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate?
The InChIKey is GKGYJIJVIPMXKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17NO6/c16-11-5-6-12(17)15(11)7-8-21-14(20)10-4-2-1-3-9(10)13(18)19/h5-6,9-10H,1-4,7-8H2,(H,18,19)/p-1.
What are the key properties of 2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate?
2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate has a molecular weight of 294.28 g/mol, XLogP of -0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 167333273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).