methyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate

C30H37NO7 — CID 10007000

IUPACmethyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccccc1C[C@@H]1[C@H](C(=O)N[C@@H](CO)C(=O)OCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C30H37NO7/c1-30(2,29(35)36-3)16-21-12-8-7-11-20(21)15-22-24-13-14-25(38-24)26(22)27(33)31-23(17-32)28(34)37-18-19-9-5-4-6-10-19/h4-12,22-26,32H,13-18H2,1-3H3,(H,31,33)/t22-,23-,24-,25+,26-/m0/s1
InChIKeyKGDPQFMBUBKQAX-IYMLOVEFSA-N
MW523.63 g/mol
LogP2.98
Rot. Bonds11

About methyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate

methyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate (PubChem CID 10007000) has the molecular formula C30H37NO7 and a molecular weight of 523.63 g/mol. Its IUPAC name is methyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate
PubChem CID10007000
Molecular FormulaC30H37NO7
Molecular Weight523.63 g/mol
Exact Mass523.26
IUPAC Namemethyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccccc1C[C@@H]1[C@H](C(=O)N[C@@H](CO)C(=O)OCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C30H37NO7/c1-30(2,29(35)36-3)16-21-12-8-7-11-20(21)15-22-24-13-14-25(38-24)26(22)27(33)31-23(17-32)28(34)37-18-19-9-5-4-6-10-19/h4-12,22-26,32H,13-18H2,1-3H3,(H,31,33)/t22-,23-,24-,25+,26-/m0/s1
InChIKeyKGDPQFMBUBKQAX-IYMLOVEFSA-N
XLogP2.98
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate 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

methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate
CID 10256395
methyl 3-(phenylmethoxycarbonylamino)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 14330860
[2-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-2-methylpropan-2-yl]oxy-2-methylpropyl] (2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 154146913
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 168825987
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
CID 174458411
methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 102354062
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 3-hydroxy-2-(3-hydroxybutanoylamino)propanoate
CID 143560110
benzyl (2R)-2-(ethylamino)-3-hydroxypropanoate
CID 154332295
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
methyl (1R,2R,3S,4S)-3-[methyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 170360633

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate (CID 10007000) is methyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1ccccc1C[C@@H]1[C@H](C(=O)N[C@@H](CO)C(=O)OCc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of methyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate?
The InChIKey is KGDPQFMBUBKQAX-IYMLOVEFSA-N. The full InChI is InChI=1S/C30H37NO7/c1-30(2,29(35)36-3)16-21-12-8-7-11-20(21)15-22-24-13-14-25(38-24)26(22)27(33)31-23(17-32)28(34)37-18-19-9-5-4-6-10-19/h4-12,22-26,32H,13-18H2,1-3H3,(H,31,33)/t22-,23-,24-,25+,26-/m0/s1.
What are the key properties of methyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate?
methyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate has a molecular weight of 523.63 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(1S,2R,3S,4R)-3-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 10007000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).