(3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid

C13H25N3O4 — CID 122538272

IUPAC(3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)C(C)(C)CNC[C@@H]1CN(C(=O)O)CCN1
InChIInChI=1S/C13H25N3O4/c1-4-20-11(17)13(2,3)9-14-7-10-8-16(12(18)19)6-5-15-10/h10,14-15H,4-9H2,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyRXKTVIMCPWYFQQ-SNVBAGLBSA-N
MW287.36 g/mol
LogP0.12
Rot. Bonds6

About (3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid

(3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid (PubChem CID 122538272) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid
PubChem CID122538272
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid
SMILESCCOC(=O)C(C)(C)CNC[C@@H]1CN(C(=O)O)CCN1
InChIInChI=1S/C13H25N3O4/c1-4-20-11(17)13(2,3)9-14-7-10-8-16(12(18)19)6-5-15-10/h10,14-15H,4-9H2,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyRXKTVIMCPWYFQQ-SNVBAGLBSA-N
XLogP0.12
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid (CID 122538272) is (3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid is CCOC(=O)C(C)(C)CNC[C@@H]1CN(C(=O)O)CCN1.
What is the InChIKey of (3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid?
The InChIKey is RXKTVIMCPWYFQQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-4-20-11(17)13(2,3)9-14-7-10-8-16(12(18)19)6-5-15-10/h10,14-15H,4-9H2,1-3H3,(H,18,19)/t10-/m1/s1.
What are the key properties of (3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid?
(3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122538272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).