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

C21H31NO3 — CID 11949102

IUPACmethyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H31NO3/c1-21(2,3)16-8-5-14(6-9-16)13-22-18-12-17(23)10-7-15(18)11-19(22)20(24)25-4/h5-6,8-9,15,17-19,23H,7,10-13H2,1-4H3/t15-,17+,18-,19+/m1/s1
InChIKeyPIGAVMPGGQBFFK-LULLPPNCSA-N
MW345.48 g/mol
LogP3.26
Rot. Bonds3

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

methyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 11949102) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is methyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID11949102
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Namemethyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H31NO3/c1-21(2,3)16-8-5-14(6-9-16)13-22-18-12-17(23)10-7-15(18)11-19(22)20(24)25-4/h5-6,8-9,15,17-19,23H,7,10-13H2,1-4H3/t15-,17+,18-,19+/m1/s1
InChIKeyPIGAVMPGGQBFFK-LULLPPNCSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 11949102) is methyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is PIGAVMPGGQBFFK-LULLPPNCSA-N. The full InChI is InChI=1S/C21H31NO3/c1-21(2,3)16-8-5-14(6-9-16)13-22-18-12-17(23)10-7-15(18)11-19(22)20(24)25-4/h5-6,8-9,15,17-19,23H,7,10-13H2,1-4H3/t15-,17+,18-,19+/m1/s1.
What are the key properties of methyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,6S,7aR)-1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 11949102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).