(2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid

C18H24FN3O3 — CID 20599011

IUPAC(2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)O
InChIInChI=1S/C18H24FN3O3/c1-12-10-14(19)2-3-15(12)16-11-21(8-9-22(16)18(24)25)17(23)13-4-6-20-7-5-13/h2-3,10,13,16,20H,4-9,11H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyYNYLYHRZMMQNJI-MRXNPFEDSA-N
MW349.41 g/mol
LogP2.00
Rot. Bonds2

About (2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid

(2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid (PubChem CID 20599011) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid
PubChem CID20599011
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name(2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)O
InChIInChI=1S/C18H24FN3O3/c1-12-10-14(19)2-3-15(12)16-11-21(8-9-22(16)18(24)25)17(23)13-4-6-20-7-5-13/h2-3,10,13,16,20H,4-9,11H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyYNYLYHRZMMQNJI-MRXNPFEDSA-N
XLogP2.00
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid (CID 20599011) is (2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid is Cc1cc(F)ccc1[C@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)O.
What is the InChIKey of (2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid?
The InChIKey is YNYLYHRZMMQNJI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-12-10-14(19)2-3-15(12)16-11-21(8-9-22(16)18(24)25)17(23)13-4-6-20-7-5-13/h2-3,10,13,16,20H,4-9,11H2,1H3,(H,24,25)/t16-/m1/s1.
What are the key properties of (2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid?
(2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-2-methylphenyl)-4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 20599011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).