methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C19H25NO5 — CID 11949101

IUPACmethyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)c1ccc(CN2[C@@H]3C[C@@H](O)CC[C@@H]3C[C@H]2C(=O)OC)cc1
InChIInChI=1S/C19H25NO5/c1-24-18(22)13-5-3-12(4-6-13)11-20-16-10-15(21)8-7-14(16)9-17(20)19(23)25-2/h3-6,14-17,21H,7-11H2,1-2H3/t14-,15+,16-,17+/m1/s1
InChIKeyDVWPAZRSQCPMKZ-TWMKSMIVSA-N
MW347.41 g/mol
LogP1.75
Rot. Bonds4

About methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 11949101) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID11949101
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namemethyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)c1ccc(CN2[C@@H]3C[C@@H](O)CC[C@@H]3C[C@H]2C(=O)OC)cc1
InChIInChI=1S/C19H25NO5/c1-24-18(22)13-5-3-12(4-6-13)11-20-16-10-15(21)8-7-14(16)9-17(20)19(23)25-2/h3-6,14-17,21H,7-11H2,1-2H3/t14-,15+,16-,17+/m1/s1
InChIKeyDVWPAZRSQCPMKZ-TWMKSMIVSA-N
XLogP1.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 11949101) is methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)c1ccc(CN2[C@@H]3C[C@@H](O)CC[C@@H]3C[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is DVWPAZRSQCPMKZ-TWMKSMIVSA-N. The full InChI is InChI=1S/C19H25NO5/c1-24-18(22)13-5-3-12(4-6-13)11-20-16-10-15(21)8-7-14(16)9-17(20)19(23)25-2/h3-6,14-17,21H,7-11H2,1-2H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,6S,7aR)-6-hydroxy-1-[(4-methoxycarbonylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 11949101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).