ethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate

C25H32N2O3 — CID 67388817

IUPACethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H32N2O3/c1-2-30-23(28)19-3-5-20(6-4-19)26-14-22-10-21(26)15-27(22)24(29)25-11-16-7-17(12-25)9-18(8-16)13-25/h3-6,16-18,21-22H,2,7-15H2,1H3/t16?,17?,18?,21-,22-,25?/m0/s1
InChIKeyWDJQELDXIDUTMS-DASLBBPJSA-N
MW408.54 g/mol
LogP3.87
Rot. Bonds4

About ethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate

ethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate (PubChem CID 67388817) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is ethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate
PubChem CID67388817
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Nameethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H32N2O3/c1-2-30-23(28)19-3-5-20(6-4-19)26-14-22-10-21(26)15-27(22)24(29)25-11-16-7-17(12-25)9-18(8-16)13-25/h3-6,16-18,21-22H,2,7-15H2,1H3/t16?,17?,18?,21-,22-,25?/m0/s1
InChIKeyWDJQELDXIDUTMS-DASLBBPJSA-N
XLogP3.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate?
The IUPAC name of ethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate (CID 67388817) is ethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate is CCOC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of ethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate?
The InChIKey is WDJQELDXIDUTMS-DASLBBPJSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-2-30-23(28)19-3-5-20(6-4-19)26-14-22-10-21(26)15-27(22)24(29)25-11-16-7-17(12-25)9-18(8-16)13-25/h3-6,16-18,21-22H,2,7-15H2,1H3/t16?,17?,18?,21-,22-,25?/m0/s1.
What are the key properties of ethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate?
ethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate has a molecular weight of 408.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S,4S)-5-(adamantane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoate is sourced from PubChem (CID 67388817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).