trans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid

C12H21NO4 — CID 640208

IUPACtrans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCNCCOC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C12H21NO4/c1-2-13-7-8-17-12(16)10-6-4-3-5-9(10)11(14)15/h9-10,13H,2-8H2,1H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyHIPRBOWLSXCXQL-UWVGGRQHSA-N
MW243.30 g/mol
LogP1.03
Rot. Bonds6

About trans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 640208) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID640208
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametrans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCNCCOC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C12H21NO4/c1-2-13-7-8-17-12(16)10-6-4-3-5-9(10)11(14)15/h9-10,13H,2-8H2,1H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyHIPRBOWLSXCXQL-UWVGGRQHSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid (CID 640208) is trans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid is CCNCCOC(=O)[C@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is HIPRBOWLSXCXQL-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-13-7-8-17-12(16)10-6-4-3-5-9(10)11(14)15/h9-10,13H,2-8H2,1H3,(H,14,15)/t9-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 640208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).