(3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid

C17H27N3O3 — CID 118164564

IUPAC(3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid
SMILESCOCC1[C@H](C(C)(C)C)N(c2ccc(N)cc2)CCN1C(=O)O
InChIInChI=1S/C17H27N3O3/c1-17(2,3)15-14(11-23-4)20(16(21)22)10-9-19(15)13-7-5-12(18)6-8-13/h5-8,14-15H,9-11,18H2,1-4H3,(H,21,22)/t14?,15-/m1/s1
InChIKeyALODNJGQPKBRTG-YSSOQSIOSA-N
MW321.42 g/mol
LogP2.50
Rot. Bonds3

About (3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid

(3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid (PubChem CID 118164564) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid
PubChem CID118164564
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid
SMILESCOCC1[C@H](C(C)(C)C)N(c2ccc(N)cc2)CCN1C(=O)O
InChIInChI=1S/C17H27N3O3/c1-17(2,3)15-14(11-23-4)20(16(21)22)10-9-19(15)13-7-5-12(18)6-8-13/h5-8,14-15H,9-11,18H2,1-4H3,(H,21,22)/t14?,15-/m1/s1
InChIKeyALODNJGQPKBRTG-YSSOQSIOSA-N
XLogP2.50
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid (CID 118164564) is (3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid is COCC1[C@H](C(C)(C)C)N(c2ccc(N)cc2)CCN1C(=O)O.
What is the InChIKey of (3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid?
The InChIKey is ALODNJGQPKBRTG-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,3)15-14(11-23-4)20(16(21)22)10-9-19(15)13-7-5-12(18)6-8-13/h5-8,14-15H,9-11,18H2,1-4H3,(H,21,22)/t14?,15-/m1/s1.
What are the key properties of (3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid?
(3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-aminophenyl)-3-tert-butyl-2-(methoxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 118164564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).