(3S)-3,5-dimethylpiperazine-1-carboxylic acid

C7H14N2O2 — CID 175425054

IUPAC(3S)-3,5-dimethylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)C[C@H](C)N1
InChIInChI=1S/C7H14N2O2/c1-5-3-9(7(10)11)4-6(2)8-5/h5-6,8H,3-4H2,1-2H3,(H,10,11)/t5-,6?/m0/s1
InChIKeyHTDQAXMOYVXCDD-ZBHICJROSA-N
MW158.20 g/mol
LogP0.35
Rot. Bonds

About (3S)-3,5-dimethylpiperazine-1-carboxylic acid

(3S)-3,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 175425054) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is (3S)-3,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3,5-dimethylpiperazine-1-carboxylic acid
PubChem CID175425054
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name(3S)-3,5-dimethylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)C[C@H](C)N1
InChIInChI=1S/C7H14N2O2/c1-5-3-9(7(10)11)4-6(2)8-5/h5-6,8H,3-4H2,1-2H3,(H,10,11)/t5-,6?/m0/s1
InChIKeyHTDQAXMOYVXCDD-ZBHICJROSA-N
XLogP0.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-3,5-dimethylpiperazine-1-carboxylic acid (CID 175425054) is (3S)-3,5-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3,5-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3,5-dimethylpiperazine-1-carboxylic acid is CC1CN(C(=O)O)C[C@H](C)N1.
What is the InChIKey of (3S)-3,5-dimethylpiperazine-1-carboxylic acid?
The InChIKey is HTDQAXMOYVXCDD-ZBHICJROSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-5-3-9(7(10)11)4-6(2)8-5/h5-6,8H,3-4H2,1-2H3,(H,10,11)/t5-,6?/m0/s1.
What are the key properties of (3S)-3,5-dimethylpiperazine-1-carboxylic acid?
(3S)-3,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of 0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175425054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).