azetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate

C20H28FN3O2 — CID 130453452

IUPACazetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCC1CNC1)N1CCC(F)(CNC2CC2c2ccccc2)CC1
InChIInChI=1S/C20H28FN3O2/c21-20(14-23-18-10-17(18)16-4-2-1-3-5-16)6-8-24(9-7-20)19(25)26-13-15-11-22-12-15/h1-5,15,17-18,22-23H,6-14H2
InChIKeyHJVAFWYFXBSMBJ-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.29
Rot. Bonds6

About azetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate

azetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 130453452) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is azetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameazetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
PubChem CID130453452
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Nameazetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCC1CNC1)N1CCC(F)(CNC2CC2c2ccccc2)CC1
InChIInChI=1S/C20H28FN3O2/c21-20(14-23-18-10-17(18)16-4-2-1-3-5-16)6-8-24(9-7-20)19(25)26-13-15-11-22-12-15/h1-5,15,17-18,22-23H,6-14H2
InChIKeyHJVAFWYFXBSMBJ-UHFFFAOYSA-N
XLogP2.29
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.29
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
(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
US9670210, Example 13 Trans-2-phenyl-N-[(1-{[4-(trifluoromethyl)piperidin-1-yl]carbonyl}azetidin-3-yl)methyl]cyclopropanamine
CID 118290847
US10233152, Example 36
CID 129279870
(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
(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
Methyl 3-(4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidin-1-yl)-propionate
CID 130453520
Piperidin-4-ylmethyl 4-fluoro-4-((((1S,2R)-2-phenyl-cyclopropyl)amino)methyl) piperidine-1-carboxylate
CID 130453557
Piperidin-4-ylmethyl-4-fluoro-4-(((trans-2-phenylcyclopropyl)amino) methyl)piperidine-1-carboxylate
CID 130453590
US10300051, Example 2
CID 118290275

Frequently Asked Questions

What is the IUPAC name of azetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of azetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate (CID 130453452) is azetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for azetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for azetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate is O=C(OCC1CNC1)N1CCC(F)(CNC2CC2c2ccccc2)CC1.
What is the InChIKey of azetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is HJVAFWYFXBSMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2/c21-20(14-23-18-10-17(18)16-4-2-1-3-5-16)6-8-24(9-7-20)19(25)26-13-15-11-22-12-15/h1-5,15,17-18,22-23H,6-14H2.
What are the key properties of azetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate?
azetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ylmethyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 130453452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).