tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate

C28H35NO7 — CID 169246044

IUPACtert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1cc(OC[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C28H35NO7/c1-18-12-22(24-23(13-18)34-28(5,6)35-25(24)30)33-17-20-14-21(32-16-19-10-8-7-9-11-19)15-29(20)26(31)36-27(2,3)4/h7-13,20-21H,14-17H2,1-6H3/t20-,21+/m1/s1
InChIKeyCYWPWOAZOTXVNB-RTWAWAEBSA-N
MW497.59 g/mol
LogP5.25
Rot. Bonds6

About tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 169246044) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID169246044
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Nametert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1cc(OC[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C28H35NO7/c1-18-12-22(24-23(13-18)34-28(5,6)35-25(24)30)33-17-20-14-21(32-16-19-10-8-7-9-11-19)15-29(20)26(31)36-27(2,3)4/h7-13,20-21H,14-17H2,1-6H3/t20-,21+/m1/s1
InChIKeyCYWPWOAZOTXVNB-RTWAWAEBSA-N
XLogP5.25
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 169246119
(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 174143219
tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 169246190
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
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
ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate
CID 66962068
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate
CID 11845998
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
(2R,4S)-2-[[3-[(2R)-1-fluoropropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 170308269
(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)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 169246044) is tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate is Cc1cc(OC[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)c2c(c1)OC(C)(C)OC2=O.
What is the InChIKey of tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is CYWPWOAZOTXVNB-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H35NO7/c1-18-12-22(24-23(13-18)34-28(5,6)35-25(24)30)33-17-20-14-21(32-16-19-10-8-7-9-11-19)15-29(20)26(31)36-27(2,3)4/h7-13,20-21H,14-17H2,1-6H3/t20-,21+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169246044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).