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

C21H25FN2O3 — CID 137422499

IUPACfuran-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccco1)N1CCC(F)(CN[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C21H25FN2O3/c22-21(15-23-19-13-18(19)16-5-2-1-3-6-16)8-10-24(11-9-21)20(25)27-14-17-7-4-12-26-17/h1-7,12,18-19,23H,8-11,13-15H2/t18-,19+/m0/s1
InChIKeyQMPZBVLKANVEFM-RBUKOAKNSA-N
MW372.44 g/mol
LogP3.87
Rot. Bonds6

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

furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 137422499) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namefuran-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
PubChem CID137422499
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Namefuran-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccco1)N1CCC(F)(CN[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C21H25FN2O3/c22-21(15-23-19-13-18(19)16-5-2-1-3-6-16)8-10-24(11-9-21)20(25)27-14-17-7-4-12-26-17/h1-7,12,18-19,23H,8-11,13-15H2/t18-,19+/m0/s1
InChIKeyQMPZBVLKANVEFM-RBUKOAKNSA-N
XLogP3.87
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid
CID 130453400
4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422500
(1-methylpiperidin-4-yl)methyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 137422455
1-[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 130453521
benzyl 4-[[[(1R,2S)-2-(2-acetylphenyl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 142749612
benzyl 4-[[[2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
CID 130453631
2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 175748341
N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
CID 137422540
tert-butyl 4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118319880
tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118290135
tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 118290169
4-fluoro-N-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclohexan-1-amine
CID 137422559

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate (CID 137422499) is furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate is O=C(OCc1ccco1)N1CCC(F)(CN[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is QMPZBVLKANVEFM-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H25FN2O3/c22-21(15-23-19-13-18(19)16-5-2-1-3-6-16)8-10-24(11-9-21)20(25)27-14-17-7-4-12-26-17/h1-7,12,18-19,23H,8-11,13-15H2/t18-,19+/m0/s1.
What are the key properties of furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 372.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl 4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 137422499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).