(3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid

C12H21NO4 — CID 97305809

IUPAC(3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid
SMILESCCOC(=O)C[C@]1(C(=O)O)CCNC[C@@H]1CC
InChIInChI=1S/C12H21NO4/c1-3-9-8-13-6-5-12(9,11(15)16)7-10(14)17-4-2/h9,13H,3-8H2,1-2H3,(H,15,16)/t9-,12+/m0/s1
InChIKeyDICYABDNLSOXRN-JOYOIKCWSA-N
MW243.30 g/mol
LogP1.03
Rot. Bonds5

About (3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid

(3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid (PubChem CID 97305809) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid
PubChem CID97305809
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid
SMILESCCOC(=O)C[C@]1(C(=O)O)CCNC[C@@H]1CC
InChIInChI=1S/C12H21NO4/c1-3-9-8-13-6-5-12(9,11(15)16)7-10(14)17-4-2/h9,13H,3-8H2,1-2H3,(H,15,16)/t9-,12+/m0/s1
InChIKeyDICYABDNLSOXRN-JOYOIKCWSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid (CID 97305809) is (3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid is CCOC(=O)C[C@]1(C(=O)O)CCNC[C@@H]1CC.
What is the InChIKey of (3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid?
The InChIKey is DICYABDNLSOXRN-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-9-8-13-6-5-12(9,11(15)16)7-10(14)17-4-2/h9,13H,3-8H2,1-2H3,(H,15,16)/t9-,12+/m0/s1.
What are the key properties of (3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid?
(3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2-ethoxy-2-oxoethyl)-3-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 97305809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).