tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate

C29H36FNO8 — CID 169246140

IUPACtert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCOC(=O)c1c(OC[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)cc(C)c(F)c1O[C@H](C)C=O
InChIInChI=1S/C29H36FNO8/c1-18-12-23(24(27(33)35-6)26(25(18)30)38-19(2)15-32)37-17-21-13-22(36-16-20-10-8-7-9-11-20)14-31(21)28(34)39-29(3,4)5/h7-12,15,19,21-22H,13-14,16-17H2,1-6H3/t19-,21-,22+/m1/s1
InChIKeyYMJCOZOHWZQTOW-FCEUIQTBSA-N
MW545.60 g/mol
LogP4.86
Rot. Bonds10

About tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 169246140) has the molecular formula C29H36FNO8 and a molecular weight of 545.60 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID169246140
Molecular FormulaC29H36FNO8
Molecular Weight545.60 g/mol
Exact Mass545.24
IUPAC Nametert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCOC(=O)c1c(OC[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)cc(C)c(F)c1O[C@H](C)C=O
InChIInChI=1S/C29H36FNO8/c1-18-12-23(24(27(33)35-6)26(25(18)30)38-19(2)15-32)37-17-21-13-22(36-16-20-10-8-7-9-11-20)14-31(21)28(34)39-29(3,4)5/h7-12,15,19,21-22H,13-14,16-17H2,1-6H3/t19-,21-,22+/m1/s1
InChIKeyYMJCOZOHWZQTOW-FCEUIQTBSA-N
XLogP4.86
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 169246190
(2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 170308269
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 169246044
tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156637438
ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate
CID 66962068
3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid
CID 58804706
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
CID 67405693
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
CID 57486688

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate (CID 169246140) is tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate is COC(=O)c1c(OC[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)cc(C)c(F)c1O[C@H](C)C=O.
What is the InChIKey of tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is YMJCOZOHWZQTOW-FCEUIQTBSA-N. The full InChI is InChI=1S/C29H36FNO8/c1-18-12-23(24(27(33)35-6)26(25(18)30)38-19(2)15-32)37-17-21-13-22(36-16-20-10-8-7-9-11-20)14-31(21)28(34)39-29(3,4)5/h7-12,15,19,21-22H,13-14,16-17H2,1-6H3/t19-,21-,22+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 545.60 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 169246140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).