methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate

C32H33N3O5 — CID 71266228

IUPACmethyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)cc2)C1
InChIInChI=1S/C32H33N3O5/c1-21-29(33-32(37)39-22(2)23-8-5-4-6-9-23)30(40-34-21)26-13-11-24(12-14-26)25-15-17-28(18-16-25)35-19-7-10-27(20-35)31(36)38-3/h4-6,8-9,11-18,22,27H,7,10,19-20H2,1-3H3,(H,33,37)/t22-,27-/m1/s1
InChIKeyOORXJIHQNTZZDT-AJTFRIOCSA-N
MW539.63 g/mol
LogP7.02
Rot. Bonds7

About methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate

methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate (PubChem CID 71266228) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate
PubChem CID71266228
Molecular FormulaC32H33N3O5
Molecular Weight539.63 g/mol
Exact Mass539.24
IUPAC Namemethyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCN(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)cc2)C1
InChIInChI=1S/C32H33N3O5/c1-21-29(33-32(37)39-22(2)23-8-5-4-6-9-23)30(40-34-21)26-13-11-24(12-14-26)25-15-17-28(18-16-25)35-19-7-10-27(20-35)31(36)38-3/h4-6,8-9,11-18,22,27H,7,10,19-20H2,1-3H3,(H,33,37)/t22-,27-/m1/s1
InChIKeyOORXJIHQNTZZDT-AJTFRIOCSA-N
XLogP7.02
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 89449026
(3S)-1-[4-[4-[4-(carboxyamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylic acid
CID 144533392
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid
CID 71265501
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
1-phenylethyl N-[5-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 159784936
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 162115929
ethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylate
CID 66660334
1-[4-[4-[4-(ethoxycarbonylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxylic acid
CID 144533642

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate (CID 71266228) is methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate is COC(=O)[C@@H]1CCCN(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)O[C@H](C)c4ccccc4)cc3)cc2)C1.
What is the InChIKey of methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate?
The InChIKey is OORXJIHQNTZZDT-AJTFRIOCSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-21-29(33-32(37)39-22(2)23-8-5-4-6-9-23)30(40-34-21)26-13-11-24(12-14-26)25-15-17-28(18-16-25)35-19-7-10-27(20-35)31(36)38-3/h4-6,8-9,11-18,22,27H,7,10,19-20H2,1-3H3,(H,33,37)/t22-,27-/m1/s1.
What are the key properties of methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate?
methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 71266228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).