benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate

C23H26F2N2O2 — CID 175748356

IUPACbenzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CN[C@@H]2C[C@H]2c2ccc(F)cc2)CC1F
InChIInChI=1S/C23H26F2N2O2/c24-19-8-6-18(7-9-19)20-13-21(20)26-14-17-10-11-27(22(25)12-17)23(28)29-15-16-4-2-1-3-5-16/h1-9,17,20-22,26H,10-15H2/t17?,20-,21+,22?/m0/s1
InChIKeyPCZVZPBRRLSRPB-IXRUWLOTSA-N
MW400.47 g/mol
LogP4.62
Rot. Bonds6

About benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate

benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 175748356) has the molecular formula C23H26F2N2O2 and a molecular weight of 400.47 g/mol. Its IUPAC name is benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
PubChem CID175748356
Molecular FormulaC23H26F2N2O2
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC Namebenzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CN[C@@H]2C[C@H]2c2ccc(F)cc2)CC1F
InChIInChI=1S/C23H26F2N2O2/c24-19-8-6-18(7-9-19)20-13-21(20)26-14-17-10-11-27(22(25)12-17)23(28)29-15-16-4-2-1-3-5-16/h1-9,17,20-22,26H,10-15H2/t17?,20-,21+,22?/m0/s1
InChIKeyPCZVZPBRRLSRPB-IXRUWLOTSA-N
XLogP4.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 175748307
benzyl 4-[[[(1R,2S)-2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropyl]amino]methyl]-2-fluoropiperidine-1-carboxylate
CID 175748336
benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 175748352
(4-fluorophenyl)methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 130453404
N-benzyl-2-(4-fluorophenyl)cyclopropan-1-amine
CID 90204582
benzyl 2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135352170
benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135283968
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655

Frequently Asked Questions

What is the IUPAC name of benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate (CID 175748356) is benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CN[C@@H]2C[C@H]2c2ccc(F)cc2)CC1F.
What is the InChIKey of benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is PCZVZPBRRLSRPB-IXRUWLOTSA-N. The full InChI is InChI=1S/C23H26F2N2O2/c24-19-8-6-18(7-9-19)20-13-21(20)26-14-17-10-11-27(22(25)12-17)23(28)29-15-16-4-2-1-3-5-16/h1-9,17,20-22,26H,10-15H2/t17?,20-,21+,22?/m0/s1.
What are the key properties of benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate?
benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 400.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-fluoro-4-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 175748356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).