(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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Related Compounds

(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 131124072
(2,2-dimethylcyclopropyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 104872314
1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylbutan-1-one
CID 59272651
(2S,6S)-2,6-dimethylmorpholine-4-carboxylic acid
CID 137442866
2,6-dimethylmorpholine-4-carboxylic acid
CID 22047773
(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
CID 68968098
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
1-(3,5-dimethylpiperazin-1-yl)-2-methylsulfanylpropan-1-one
CID 119564190
1-(3,5-dimethylpiperazin-1-yl)-2-methylbutan-1-one
CID 63874418
(3R,5S)-1-ethylsulfonyl-3,5-dimethylpiperazine
CID 131076534
3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 154388171

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).