[2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate

C25H31FN2O4 — CID 69359136

IUPAC[2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate
SMILESCc1cc(F)ccc1[C@@H]1CNCC[C@H]1C(=O)OC(C)(C)CNC(=O)OCc1ccccc1
InChIInChI=1S/C25H31FN2O4/c1-17-13-19(26)9-10-20(17)22-14-27-12-11-21(22)23(29)32-25(2,3)16-28-24(30)31-15-18-7-5-4-6-8-18/h4-10,13,21-22,27H,11-12,14-16H2,1-3H3,(H,28,30)/t21-,22+/m1/s1
InChIKeyJFJMZDUIZIDUJW-YADHBBJMSA-N
MW442.53 g/mol
LogP4.08
Rot. Bonds7

About [2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate

[2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate (PubChem CID 69359136) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is [2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate
PubChem CID69359136
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Name[2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate
SMILESCc1cc(F)ccc1[C@@H]1CNCC[C@H]1C(=O)OC(C)(C)CNC(=O)OCc1ccccc1
InChIInChI=1S/C25H31FN2O4/c1-17-13-19(26)9-10-20(17)22-14-27-12-11-21(22)23(29)32-25(2,3)16-28-24(30)31-15-18-7-5-4-6-8-18/h4-10,13,21-22,27H,11-12,14-16H2,1-3H3,(H,28,30)/t21-,22+/m1/s1
InChIKeyJFJMZDUIZIDUJW-YADHBBJMSA-N
XLogP4.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate with MolForge

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Related Compounds

(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid
CID 135353805
methyl 3-(2-methylphenyl)piperidine-4-carboxylate;hydrochloride
CID 91798782
benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate
CID 139466537
benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 170249315
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 87619241
benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634254
phenylmethoxycarbonylamino pyrrolidine-3-carboxylate
CID 175425879
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
benzyl N-[(4R)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
CID 70324406
benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
CID 97170433
benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
CID 168885230

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate?
The IUPAC name of [2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate (CID 69359136) is [2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate?
The canonical SMILES for [2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate is Cc1cc(F)ccc1[C@@H]1CNCC[C@H]1C(=O)OC(C)(C)CNC(=O)OCc1ccccc1.
What is the InChIKey of [2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate?
The InChIKey is JFJMZDUIZIDUJW-YADHBBJMSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-17-13-19(26)9-10-20(17)22-14-27-12-11-21(22)23(29)32-25(2,3)16-28-24(30)31-15-18-7-5-4-6-8-18/h4-10,13,21-22,27H,11-12,14-16H2,1-3H3,(H,28,30)/t21-,22+/m1/s1.
What are the key properties of [2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate?
[2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate has a molecular weight of 442.53 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(phenylmethoxycarbonylamino)propan-2-yl] (3R,4R)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate is sourced from PubChem (CID 69359136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).