(5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone

C15H29FN4O2 — CID 135291714

IUPAC(5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone
SMILESCCN1CC(C(=O)N2CC[C@H](OC(C)C)[C@H](F)C2)NCC1N
InChIInChI=1S/C15H29FN4O2/c1-4-19-9-12(18-7-14(19)17)15(21)20-6-5-13(11(16)8-20)22-10(2)3/h10-14,18H,4-9,17H2,1-3H3/t11-,12?,13+,14?/m1/s1
InChIKeyAPTKTXHXXPBWKK-ZIHBUVQPSA-N
MW316.42 g/mol
LogP-0.07
Rot. Bonds4

About (5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone

(5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone (PubChem CID 135291714) has the molecular formula C15H29FN4O2 and a molecular weight of 316.42 g/mol. Its IUPAC name is (5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone
PubChem CID135291714
Molecular FormulaC15H29FN4O2
Molecular Weight316.42 g/mol
Exact Mass316.23
IUPAC Name(5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone
SMILESCCN1CC(C(=O)N2CC[C@H](OC(C)C)[C@H](F)C2)NCC1N
InChIInChI=1S/C15H29FN4O2/c1-4-19-9-12(18-7-14(19)17)15(21)20-6-5-13(11(16)8-20)22-10(2)3/h10-14,18H,4-9,17H2,1-3H3/t11-,12?,13+,14?/m1/s1
InChIKeyAPTKTXHXXPBWKK-ZIHBUVQPSA-N
XLogP-0.07
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
The IUPAC name of (5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone (CID 135291714) is (5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone.
What is the SMILES notation for (5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
The canonical SMILES for (5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone is CCN1CC(C(=O)N2CC[C@H](OC(C)C)[C@H](F)C2)NCC1N.
What is the InChIKey of (5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
The InChIKey is APTKTXHXXPBWKK-ZIHBUVQPSA-N. The full InChI is InChI=1S/C15H29FN4O2/c1-4-19-9-12(18-7-14(19)17)15(21)20-6-5-13(11(16)8-20)22-10(2)3/h10-14,18H,4-9,17H2,1-3H3/t11-,12?,13+,14?/m1/s1.
What are the key properties of (5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone?
(5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone has a molecular weight of 316.42 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-ethylpiperazin-2-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone is sourced from PubChem (CID 135291714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).