potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide

C31H36BF6KN2O5 — CID 162782286

IUPACpotassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide
SMILESCOc1ccc(CN(C(=O)C(F)(F)F)[C@H]2C[C@@H](C)N(C(=O)OCc3ccccc3)[C@H]2CO[C@@H]2CC[C@@]3([B-](F)(F)F)C[C@H]3C2)cc1.[K+]
InChIInChI=1S/C31H36BF6N2O5.K/c1-20-14-26(39(28(41)31(33,34)35)17-21-8-10-24(43-2)11-9-21)27(40(20)29(42)45-18-22-6-4-3-5-7-22)19-44-25-12-13-30(32(36,37)38)16-23(30)15-25;/h3-11,20,23,25-27H,12-19H2,1-2H3;/q-1;+1/t20-,23-,25-,26+,27+,30-;/m1./s1
InChIKeyHFEWNDLGFOYSJY-GTWSXTGZSA-N
MW680.54 g/mol
LogP3.94
Rot. Bonds10

About potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide

potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide (PubChem CID 162782286) has the molecular formula C31H36BF6KN2O5 and a molecular weight of 680.54 g/mol. Its IUPAC name is potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide
PubChem CID162782286
Molecular FormulaC31H36BF6KN2O5
Molecular Weight680.54 g/mol
Exact Mass680.23
IUPAC Namepotassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide
SMILESCOc1ccc(CN(C(=O)C(F)(F)F)[C@H]2C[C@@H](C)N(C(=O)OCc3ccccc3)[C@H]2CO[C@@H]2CC[C@@]3([B-](F)(F)F)C[C@H]3C2)cc1.[K+]
InChIInChI=1S/C31H36BF6N2O5.K/c1-20-14-26(39(28(41)31(33,34)35)17-21-8-10-24(43-2)11-9-21)27(40(20)29(42)45-18-22-6-4-3-5-7-22)19-44-25-12-13-30(32(36,37)38)16-23(30)15-25;/h3-11,20,23,25-27H,12-19H2,1-2H3;/q-1;+1/t20-,23-,25-,26+,27+,30-;/m1./s1
InChIKeyHFEWNDLGFOYSJY-GTWSXTGZSA-N
XLogP3.94
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide with MolForge

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Related Compounds

benzyl (2S,3S,5R)-2-ethyl-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methylpyrrolidine-1-carboxylate
CID 174071919
CID 170520168
CID 170520168
(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[(4-phenylmethoxycyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 155045984
2,2,2-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[(2R,3S,5R)-5-methyl-2-[(6-pyrimidin-2-yl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidin-3-yl]acetamide
CID 162782253
benzyl 2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methyl-3-methylsulfonylpyrrolidine-1-carboxylate
CID 175911516
propan-2-yl (2R,3S,5S)-5-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054701
methyl (2R,3S,5R)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-5-methyl-2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
CID 162782381
benzyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 163370205
benzyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596354
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide?
The IUPAC name of potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide (CID 162782286) is potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide.
What is the SMILES notation for potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide?
The canonical SMILES for potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide is COc1ccc(CN(C(=O)C(F)(F)F)[C@H]2C[C@@H](C)N(C(=O)OCc3ccccc3)[C@H]2CO[C@@H]2CC[C@@]3([B-](F)(F)F)C[C@H]3C2)cc1.[K+].
What is the InChIKey of potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide?
The InChIKey is HFEWNDLGFOYSJY-GTWSXTGZSA-N. The full InChI is InChI=1S/C31H36BF6N2O5.K/c1-20-14-26(39(28(41)31(33,34)35)17-21-8-10-24(43-2)11-9-21)27(40(20)29(42)45-18-22-6-4-3-5-7-22)19-44-25-12-13-30(32(36,37)38)16-23(30)15-25;/h3-11,20,23,25-27H,12-19H2,1-2H3;/q-1;+1/t20-,23-,25-,26+,27+,30-;/m1./s1.
What are the key properties of potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide?
potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide has a molecular weight of 680.54 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[(1S,4R,6S)-4-[[(2R,3S,5R)-3-[(4-methoxyphenyl)methyl-(2,2,2-trifluoroacetyl)amino]-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]-1-bicyclo[4.1.0]heptanyl]boranuide is sourced from PubChem (CID 162782286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).