3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid

C16H21FN2O3 — CID 174212084

IUPAC3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CCN1c1ccc(F)cc1C=O
InChIInChI=1S/C16H21FN2O3/c1-16(2,3)14-9-18(15(21)22)6-7-19(14)13-5-4-12(17)8-11(13)10-20/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,21,22)
InChIKeyWKBLAHOLQKCIEQ-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.85
Rot. Bonds2

About 3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid

3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid (PubChem CID 174212084) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is 3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid
PubChem CID174212084
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CCN1c1ccc(F)cc1C=O
InChIInChI=1S/C16H21FN2O3/c1-16(2,3)14-9-18(15(21)22)6-7-19(14)13-5-4-12(17)8-11(13)10-20/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,21,22)
InChIKeyWKBLAHOLQKCIEQ-UHFFFAOYSA-N
XLogP2.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 43312919
2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 61433274
3-tert-butyl-4-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperazine-1-carboxylic acid
CID 174235565
3-(5-fluoro-2-formylphenoxy)piperidine-1-carboxylic acid
CID 122512292
2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686313
(3R)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-[(Z)-prop-1-enyl]phenyl]-3-methylpiperazine-1-carboxylic acid
CID 87544137
tert-butyl N-[[1-(4-fluoro-2-formylphenyl)azetidin-2-yl]methyl]carbamate
CID 162353310
5-fluoro-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 79938707
5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 61407533
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorobenzaldehyde
CID 115560388
5-fluoro-2-(4-propan-2-ylpiperazin-1-yl)benzaldehyde
CID 43585389
5-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]benzaldehyde
CID 112626066

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid (CID 174212084) is 3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid is CC(C)(C)C1CN(C(=O)O)CCN1c1ccc(F)cc1C=O.
What is the InChIKey of 3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid?
The InChIKey is WKBLAHOLQKCIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-16(2,3)14-9-18(15(21)22)6-7-19(14)13-5-4-12(17)8-11(13)10-20/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,21,22).
What are the key properties of 3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid?
3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid has a molecular weight of 308.35 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 174212084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).