benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate

C25H31FN2O2 — CID 175748352

IUPACbenzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESCC1CC(CN[C@@H]2C[C@H]2c2ccccc2)CC(C)(F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H31FN2O2/c1-18-13-20(16-27-23-14-22(23)21-11-7-4-8-12-21)15-25(2,26)28(18)24(29)30-17-19-9-5-3-6-10-19/h3-12,18,20,22-23,27H,13-17H2,1-2H3/t18?,20?,22-,23+,25?/m0/s1
InChIKeyIKKQASFRZGBIID-RTCJNNSLSA-N
MW410.53 g/mol
LogP5.26
Rot. Bonds6

About benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate

benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 175748352) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
PubChem CID175748352
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Namebenzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESCC1CC(CN[C@@H]2C[C@H]2c2ccccc2)CC(C)(F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H31FN2O2/c1-18-13-20(16-27-23-14-22(23)21-11-7-4-8-12-21)15-25(2,26)28(18)24(29)30-17-19-9-5-3-6-10-19/h3-12,18,20,22-23,27H,13-17H2,1-2H3/t18?,20?,22-,23+,25?/m0/s1
InChIKeyIKKQASFRZGBIID-RTCJNNSLSA-N
XLogP5.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 55.26
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-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 175748356
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
(4-fluorophenyl)methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 130453404
benzyl N-(2-phenylcyclopropyl)carbamate
CID 12682022
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid
CID 130453400
tert-butyl 4-[[[(2R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 138722566
tert-butyl 4-[[[(1S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 70810888
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl 2-fluoro-4-[[[(1R,2S)-2-(1-methylindol-5-yl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 175748307
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007

Frequently Asked Questions

What is the IUPAC name of benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate (CID 175748352) is benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate is CC1CC(CN[C@@H]2C[C@H]2c2ccccc2)CC(C)(F)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is IKKQASFRZGBIID-RTCJNNSLSA-N. The full InChI is InChI=1S/C25H31FN2O2/c1-18-13-20(16-27-23-14-22(23)21-11-7-4-8-12-21)15-25(2,26)28(18)24(29)30-17-19-9-5-3-6-10-19/h3-12,18,20,22-23,27H,13-17H2,1-2H3/t18?,20?,22-,23+,25?/m0/s1.
What are the key properties of benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 410.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-fluoro-2,6-dimethyl-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 175748352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).