tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate

C37H46F2N2O5 — CID 164579976

IUPACtert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN[C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2COC2CCC(c3cc(F)cc(F)c3OCc3ccccc3)CC2)cc1
InChIInChI=1S/C37H46F2N2O5/c1-37(2,3)46-36(42)41-19-18-33(40-22-25-10-14-29(43-4)15-11-25)34(41)24-44-30-16-12-27(13-17-30)31-20-28(38)21-32(39)35(31)45-23-26-8-6-5-7-9-26/h5-11,14-15,20-21,27,30,33-34,40H,12-13,16-19,22-24H2,1-4H3/t27?,30?,33-,34-/m0/s1
InChIKeyCHHLATLRUZPXGS-UCEIQDADSA-N
MW636.78 g/mol
LogP7.76
Rot. Bonds11

About tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate

tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate (PubChem CID 164579976) has the molecular formula C37H46F2N2O5 and a molecular weight of 636.78 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate
PubChem CID164579976
Molecular FormulaC37H46F2N2O5
Molecular Weight636.78 g/mol
Exact Mass636.34
IUPAC Nametert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN[C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2COC2CCC(c3cc(F)cc(F)c3OCc3ccccc3)CC2)cc1
InChIInChI=1S/C37H46F2N2O5/c1-37(2,3)46-36(42)41-19-18-33(40-22-25-10-14-29(43-4)15-11-25)34(41)24-44-30-16-12-27(13-17-30)31-20-28(38)21-32(39)35(31)45-23-26-8-6-5-7-9-26/h5-11,14-15,20-21,27,30,33-34,40H,12-13,16-19,22-24H2,1-4H3/t27?,30?,33-,34-/m0/s1
InChIKeyCHHLATLRUZPXGS-UCEIQDADSA-N
XLogP7.76
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.78
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524688
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]piperidine-1-carboxylate
CID 162782515
(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046050
tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
CID 163370181
(2R,3S,5R)-3-[(4-methoxyphenyl)methylamino]-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155046034
benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 165003395
methyl 3-(methylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 146653503
tert-butyl (2S,3R)-3-methylsulfonyloxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524679
methyl (2R)-3-amino-2-[[4-(2,3,5-trifluorophenyl)cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 166854002
tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 177299781
methyl 3-(fluoromethylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155059705
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate (CID 164579976) is tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate is COc1ccc(CN[C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2COC2CCC(c3cc(F)cc(F)c3OCc3ccccc3)CC2)cc1.
What is the InChIKey of tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate?
The InChIKey is CHHLATLRUZPXGS-UCEIQDADSA-N. The full InChI is InChI=1S/C37H46F2N2O5/c1-37(2,3)46-36(42)41-19-18-33(40-22-25-10-14-29(43-4)15-11-25)34(41)24-44-30-16-12-27(13-17-30)31-20-28(38)21-32(39)35(31)45-23-26-8-6-5-7-9-26/h5-11,14-15,20-21,27,30,33-34,40H,12-13,16-19,22-24H2,1-4H3/t27?,30?,33-,34-/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate has a molecular weight of 636.78 g/mol, XLogP of 7.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164579976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).