methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C23H25NO5 — CID 102354062

IUPACmethyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H25NO5/c1-27-22(25)20-18-12-13-19(29-18)21(20)24(14-16-8-4-2-5-9-16)23(26)28-15-17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+,21+/m0/s1
InChIKeyDHUCCVFTSQCNDH-DOIPELPJSA-N
MW395.46 g/mol
LogP3.54
Rot. Bonds6

About methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 102354062) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID102354062
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namemethyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C23H25NO5/c1-27-22(25)20-18-12-13-19(29-18)21(20)24(14-16-8-4-2-5-9-16)23(26)28-15-17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+,21+/m0/s1
InChIKeyDHUCCVFTSQCNDH-DOIPELPJSA-N
XLogP3.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 102354062) is methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1[C@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DHUCCVFTSQCNDH-DOIPELPJSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-22(25)20-18-12-13-19(29-18)21(20)24(14-16-8-4-2-5-9-16)23(26)28-15-17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+,21+/m0/s1.
What are the key properties of methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 102354062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).