(3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid

C12H18N4O2 — CID 68681199

IUPAC(3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1ccc(N)c(N)c1
InChIInChI=1S/C12H18N4O2/c1-8-7-15(12(17)18)4-5-16(8)9-2-3-10(13)11(14)6-9/h2-3,6,8H,4-5,7,13-14H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyADMCAFVMGZGNRJ-QMMMGPOBSA-N
MW250.30 g/mol
LogP1.04
Rot. Bonds1

About (3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid

(3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid (PubChem CID 68681199) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid
PubChem CID68681199
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1ccc(N)c(N)c1
InChIInChI=1S/C12H18N4O2/c1-8-7-15(12(17)18)4-5-16(8)9-2-3-10(13)11(14)6-9/h2-3,6,8H,4-5,7,13-14H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyADMCAFVMGZGNRJ-QMMMGPOBSA-N
XLogP1.04
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid (CID 68681199) is (3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1c1ccc(N)c(N)c1.
What is the InChIKey of (3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid?
The InChIKey is ADMCAFVMGZGNRJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-8-7-15(12(17)18)4-5-16(8)9-2-3-10(13)11(14)6-9/h2-3,6,8H,4-5,7,13-14H2,1H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid?
(3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 1.04, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68681199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).