tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate

C27H35FN2O2 — CID 118290135

IUPACtert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN[C@@H]2C[C@H]2c2ccccc2)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H35FN2O2/c1-26(2,3)32-25(31)30-15-13-27(14-16-30,18-20-9-11-22(28)12-10-20)19-29-24-17-23(24)21-7-5-4-6-8-21/h4-12,23-24,29H,13-19H2,1-3H3/t23-,24+/m0/s1
InChIKeyKBKHVNBOOWINJL-BJKOFHAPSA-N
MW438.59 g/mol
LogP5.53
Rot. Bonds6

About tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 118290135) has the molecular formula C27H35FN2O2 and a molecular weight of 438.59 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
PubChem CID118290135
Molecular FormulaC27H35FN2O2
Molecular Weight438.59 g/mol
Exact Mass438.27
IUPAC Nametert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN[C@@H]2C[C@H]2c2ccccc2)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H35FN2O2/c1-26(2,3)32-25(31)30-15-13-27(14-16-30,18-20-9-11-22(28)12-10-20)19-29-24-17-23(24)21-7-5-4-6-8-21/h4-12,23-24,29H,13-19H2,1-3H3/t23-,24+/m0/s1
InChIKeyKBKHVNBOOWINJL-BJKOFHAPSA-N
XLogP5.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118319880
tert-butyl 4-(cyanomethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 118290169
tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830
3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide
CID 118290274
3-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]-N-methylpropanamide
CID 118302888
(4-fluorophenyl)methyl 4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 130453404
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
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid
CID 130453400
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143220733
[4-(methoxymethyl)-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 118290857

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate (CID 118290135) is tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN[C@@H]2C[C@H]2c2ccccc2)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is KBKHVNBOOWINJL-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H35FN2O2/c1-26(2,3)32-25(31)30-15-13-27(14-16-30,18-20-9-11-22(28)12-10-20)19-29-24-17-23(24)21-7-5-4-6-8-21/h4-12,23-24,29H,13-19H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 438.59 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118290135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).