(3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid

C11H17NO5 — CID 70985200

IUPAC(3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
SMILESCCNC(=O)C1CC(C(=O)O)C[C@@H](C(=O)O)C1
InChIInChI=1S/C11H17NO5/c1-2-12-9(13)6-3-7(10(14)15)5-8(4-6)11(16)17/h6-8H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6?,7-,8?/m0/s1
InChIKeyUHIYJRDHRGUBPR-WTIBDHCWSA-N
MW243.26 g/mol
LogP0.32
Rot. Bonds4

About (3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid

(3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid (PubChem CID 70985200) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
PubChem CID70985200
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
SMILESCCNC(=O)C1CC(C(=O)O)C[C@@H](C(=O)O)C1
InChIInChI=1S/C11H17NO5/c1-2-12-9(13)6-3-7(10(14)15)5-8(4-6)11(16)17/h6-8H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6?,7-,8?/m0/s1
InChIKeyUHIYJRDHRGUBPR-WTIBDHCWSA-N
XLogP0.32
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(ethylcarbamoyl)piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 103550405
2-(ethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 45084458
3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 143048092
(3R)-5-(propan-2-ylcarbamoyl)cyclohexane-1,3-dicarboxylic acid
CID 71289873
ethane;N-ethyl-4-hydroxycyclohexane-1-carboxamide
CID 164564557
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
cis-(1R,3S)-3-(ethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321445
N-ethylspiro[3.3]heptane-2-carboxamide
CID 164555902
3-(but-2-ynylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103551165
(2R,5S)-5-(ethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944287
3-(2-methylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63783173
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of (3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid (CID 70985200) is (3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for (3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for (3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid is CCNC(=O)C1CC(C(=O)O)C[C@@H](C(=O)O)C1.
What is the InChIKey of (3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid?
The InChIKey is UHIYJRDHRGUBPR-WTIBDHCWSA-N. The full InChI is InChI=1S/C11H17NO5/c1-2-12-9(13)6-3-7(10(14)15)5-8(4-6)11(16)17/h6-8H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6?,7-,8?/m0/s1.
What are the key properties of (3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid?
(3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(ethylcarbamoyl)cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 70985200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).