ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate

C17H23N3O3 — CID 50952968

IUPACethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CC[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C17H23N3O3/c1-2-23-16(21)14-5-3-4-6-15(14)19-17(22)20-10-9-12-7-8-13(11-20)18-12/h3-6,12-13,18H,2,7-11H2,1H3,(H,19,22)/t12-,13+/m1/s1
InChIKeyLQVSFGWPYXXDJH-OLZOCXBDSA-N
MW317.39 g/mol
LogP2.22
Rot. Bonds3

About ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate

ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate (PubChem CID 50952968) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate
PubChem CID50952968
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nameethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CC[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C17H23N3O3/c1-2-23-16(21)14-5-3-4-6-15(14)19-17(22)20-10-9-12-7-8-13(11-20)18-12/h3-6,12-13,18H,2,7-11H2,1H3,(H,19,22)/t12-,13+/m1/s1
InChIKeyLQVSFGWPYXXDJH-OLZOCXBDSA-N
XLogP2.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate
CID 113110699
ethyl 2-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008681
ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate
CID 113109673
ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111099
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
ethyl 2-[[4-(4-methylpiperidine-1-carbonyl)benzoyl]amino]benzoate
CID 109044984
butyl 2-[(4-carbamoylpiperidine-1-carbonyl)amino]benzoate
CID 3838122
ethyl 2-[3-(4-methylpiperidin-1-yl)propanoylamino]benzoate
CID 109014620
ethyl 2-[[1-(2-phenylacetyl)piperidine-4-carbonyl]amino]benzoate
CID 113008679
ethyl 2-(piperidine-1-carbothioylamino)benzoate
CID 12005435
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate (CID 50952968) is ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1CC[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate?
The InChIKey is LQVSFGWPYXXDJH-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-2-23-16(21)14-5-3-4-6-15(14)19-17(22)20-10-9-12-7-8-13(11-20)18-12/h3-6,12-13,18H,2,7-11H2,1H3,(H,19,22)/t12-,13+/m1/s1.
What are the key properties of ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate?
ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate has a molecular weight of 317.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate is sourced from PubChem (CID 50952968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).