(2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid

C12H19NO3 — CID 174734579

IUPAC(2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid
SMILES[H]/N=C(/C(=O)CC1CCCC1)[C@@H](CC)C(=O)O
InChIInChI=1S/C12H19NO3/c1-2-9(12(15)16)11(13)10(14)7-8-5-3-4-6-8/h8-9,13H,2-7H2,1H3,(H,15,16)/b13-11+/t9-/m1/s1
InChIKeyOLEQEDIRVRTSQE-IAJSMXOOSA-N
MW225.29 g/mol
LogP2.27
Rot. Bonds6

About (2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid

(2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid (PubChem CID 174734579) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid
PubChem CID174734579
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid
SMILES[H]/N=C(/C(=O)CC1CCCC1)[C@@H](CC)C(=O)O
InChIInChI=1S/C12H19NO3/c1-2-9(12(15)16)11(13)10(14)7-8-5-3-4-6-8/h8-9,13H,2-7H2,1H3,(H,15,16)/b13-11+/t9-/m1/s1
InChIKeyOLEQEDIRVRTSQE-IAJSMXOOSA-N
XLogP2.27
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid?
The IUPAC name of (2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid (CID 174734579) is (2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid.
What is the SMILES notation for (2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid?
The canonical SMILES for (2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid is [H]/N=C(/C(=O)CC1CCCC1)[C@@H](CC)C(=O)O.
What is the InChIKey of (2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid?
The InChIKey is OLEQEDIRVRTSQE-IAJSMXOOSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-9(12(15)16)11(13)10(14)7-8-5-3-4-6-8/h8-9,13H,2-7H2,1H3,(H,15,16)/b13-11+/t9-/m1/s1.
What are the key properties of (2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid?
(2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid has a molecular weight of 225.29 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-cyclopentyl-2-ethyl-3-imino-4-oxopentanoic acid is sourced from PubChem (CID 174734579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).