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

C22H32FN3O2 — CID 130453557

IUPACpiperidin-4-ylmethyl 4-fluoro-4-[[[(1S,2R)-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+/m1/s1
InChIKeyCMYNDDNZDLGSJZ-UXHICEINSA-N
MW389.52 g/mol
LogP3.07
Rot. Bonds6

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

piperidin-4-ylmethyl 4-fluoro-4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 130453557) has the molecular formula C22H32FN3O2 and a molecular weight of 389.52 g/mol. Its IUPAC name is piperidin-4-ylmethyl 4-fluoro-4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepiperidin-4-ylmethyl 4-fluoro-4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
PubChem CID130453557
Molecular FormulaC22H32FN3O2
Molecular Weight389.52 g/mol
Exact Mass389.25
IUPAC Namepiperidin-4-ylmethyl 4-fluoro-4-[[[(1S,2R)-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+/m1/s1
InChIKeyCMYNDDNZDLGSJZ-UXHICEINSA-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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Related Compounds

piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 130453587
(1-Benzylpiperidin-4-yl)methyl 4-fluoro-4-(((trans-2-phenyl-cyclopropyl)amino)methyl) piperidine-1-carboxylate
CID 130453424
(1-Methylpiperidin-4-yl)methyl 4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidine-1-carboxylate
CID 130453447
Azetidin-3-ylmethyl 4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidine-1-carboxylate
CID 130453452
(1-(Cyclopropylmethyl)piperidin-4-yl)methyl 4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidine-1-carboxylate
CID 130453453
Piperidin-4-yl 4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidine-1-carboxylate
CID 130453454
Benzyl 4-fluoro-4-((trans-2-phenylcyclo-propyl)amino)methyl)piperidine-1-carboxylate
CID 130453527
Piperidin-4-ylmethyl-4-fluoro-4-(((trans-2-phenylcyclopropyl)amino) methyl)piperidine-1-carboxylate
CID 130453590
US9670210, Example 43 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(4-methylpiperazin-1-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302764
US9670210, Example 113 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(4-methoxypiperidin-1-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302789
US9670210, Example 41 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(1-methylpiperidin-4-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302834
US10300051, Example 49
CID 118302908

Frequently Asked Questions

What is the IUPAC name of piperidin-4-ylmethyl 4-fluoro-4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of piperidin-4-ylmethyl 4-fluoro-4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate (CID 130453557) is piperidin-4-ylmethyl 4-fluoro-4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for piperidin-4-ylmethyl 4-fluoro-4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for piperidin-4-ylmethyl 4-fluoro-4-[[[(1S,2R)-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-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is CMYNDDNZDLGSJZ-UXHICEINSA-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+/m1/s1.
What are the key properties of piperidin-4-ylmethyl 4-fluoro-4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
piperidin-4-ylmethyl 4-fluoro-4-[[[(1S,2R)-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-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 130453557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).