piperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate

C22H32FN3O2 — CID 130453587

IUPACpiperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCC1CCNCC1)N1CCC(F)(CN[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C22H32FN3O2/c23-22(16-25-20-14-19(20)18-4-2-1-3-5-18)8-12-26(13-9-22)21(27)28-15-17-6-10-24-11-7-17/h1-5,17,19-20,24-25H,6-16H2/t19-,20+/m0/s1
InChIKeyCMYNDDNZDLGSJZ-VQTJNVASSA-N
MW389.52 g/mol
LogP3.07
Rot. Bonds6

About piperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate

piperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 130453587) has the molecular formula C22H32FN3O2 and a molecular weight of 389.52 g/mol. Its IUPAC name is piperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepiperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
PubChem CID130453587
Molecular FormulaC22H32FN3O2
Molecular Weight389.52 g/mol
Exact Mass389.25
IUPAC Namepiperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCC1CCNCC1)N1CCC(F)(CN[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C22H32FN3O2/c23-22(16-25-20-14-19(20)18-4-2-1-3-5-18)8-12-26(13-9-22)21(27)28-15-17-6-10-24-11-7-17/h1-5,17,19-20,24-25H,6-16H2/t19-,20+/m0/s1
InChIKeyCMYNDDNZDLGSJZ-VQTJNVASSA-N
XLogP3.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of piperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate (CID 130453587) is piperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for piperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for piperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate is O=C(OCC1CCNCC1)N1CCC(F)(CN[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of piperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is CMYNDDNZDLGSJZ-VQTJNVASSA-N. The full InChI is InChI=1S/C22H32FN3O2/c23-22(16-25-20-14-19(20)18-4-2-1-3-5-18)8-12-26(13-9-22)21(27)28-15-17-6-10-24-11-7-17/h1-5,17,19-20,24-25H,6-16H2/t19-,20+/m0/s1.
What are the key properties of piperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
piperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 130453587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).