ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate

C29H31N3O4 — CID 46904747

IUPACethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate
SMILESCCOC(=O)c1cccc(C2=C(CNC(=O)c3ocnc3C)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIInChI=1S/C29H31N3O4/c1-3-35-29(34)22-11-7-10-21(14-22)24-15-23-12-13-26(32(23)17-20-8-5-4-6-9-20)25(24)16-30-28(33)27-19(2)31-18-36-27/h4-11,14,18,23,26H,3,12-13,15-17H2,1-2H3,(H,30,33)/t23-,26+/m0/s1
InChIKeyGXNHOKCOSSBTCW-JYFHCDHNSA-N
MW485.58 g/mol
LogP4.78
Rot. Bonds8

About ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate

ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate (PubChem CID 46904747) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate
PubChem CID46904747
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Nameethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate
SMILESCCOC(=O)c1cccc(C2=C(CNC(=O)c3ocnc3C)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1
InChIInChI=1S/C29H31N3O4/c1-3-35-29(34)22-11-7-10-21(14-22)24-15-23-12-13-26(32(23)17-20-8-5-4-6-9-20)25(24)16-30-28(33)27-19(2)31-18-36-27/h4-11,14,18,23,26H,3,12-13,15-17H2,1-2H3,(H,30,33)/t23-,26+/m0/s1
InChIKeyGXNHOKCOSSBTCW-JYFHCDHNSA-N
XLogP4.78
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate?
The IUPAC name of ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate (CID 46904747) is ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate.
What is the SMILES notation for ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate?
The canonical SMILES for ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate is CCOC(=O)c1cccc(C2=C(CNC(=O)c3ocnc3C)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1.
What is the InChIKey of ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate?
The InChIKey is GXNHOKCOSSBTCW-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-3-35-29(34)22-11-7-10-21(14-22)24-15-23-12-13-26(32(23)17-20-8-5-4-6-9-20)25(24)16-30-28(33)27-19(2)31-18-36-27/h4-11,14,18,23,26H,3,12-13,15-17H2,1-2H3,(H,30,33)/t23-,26+/m0/s1.
What are the key properties of ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate?
ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate has a molecular weight of 485.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1R,5S)-8-benzyl-2-[[(4-methyl-1,3-oxazole-5-carbonyl)amino]methyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]benzoate is sourced from PubChem (CID 46904747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).