ethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate

C21H30N2O3 — CID 120990507

IUPACethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC(=O)C2CC3CCCC(C2)C3N)cc1
InChIInChI=1S/C21H30N2O3/c1-2-26-19(24)11-8-14-6-9-18(10-7-14)23-21(25)17-12-15-4-3-5-16(13-17)20(15)22/h6-7,9-10,15-17,20H,2-5,8,11-13,22H2,1H3,(H,23,25)
InChIKeyXTWDIMCJJCCFNK-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.27
Rot. Bonds6

About ethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate

ethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate (PubChem CID 120990507) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is ethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate
PubChem CID120990507
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nameethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC(=O)C2CC3CCCC(C2)C3N)cc1
InChIInChI=1S/C21H30N2O3/c1-2-26-19(24)11-8-14-6-9-18(10-7-14)23-21(25)17-12-15-4-3-5-16(13-17)20(15)22/h6-7,9-10,15-17,20H,2-5,8,11-13,22H2,1H3,(H,23,25)
InChIKeyXTWDIMCJJCCFNK-UHFFFAOYSA-N
XLogP3.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate with MolForge

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Related Compounds

N-[4-(acetamidomethyl)phenyl]-9-aminobicyclo[3.3.1]nonane-3-carboxamide
CID 120989794
ethyl 3-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]propanoate
CID 120987730
methyl 3-[4-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]phenyl]propanoate
CID 119775677
methyl 3-[4-[(3-aminocyclopentanecarbonyl)amino]phenyl]propanoate
CID 119775675
N-[(4-acetamidophenyl)methyl]-9-aminobicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120984718
9-amino-N-[4-(2-amino-2-oxoethoxy)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985118
9-amino-N-[4-(difluoromethoxy)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983579
9-amino-N-[3-(methoxymethyl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985468
9-amino-N-[3-(butanoylamino)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120986622
9-amino-N-[4-(2,2-difluoroethoxy)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120991717
9-amino-N-(2-ethylpyrimidin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120993240
9-amino-N-(5-ethyl-2-hydroxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120991518

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate (CID 120990507) is ethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate is CCOC(=O)CCc1ccc(NC(=O)C2CC3CCCC(C2)C3N)cc1.
What is the InChIKey of ethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate?
The InChIKey is XTWDIMCJJCCFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-2-26-19(24)11-8-14-6-9-18(10-7-14)23-21(25)17-12-15-4-3-5-16(13-17)20(15)22/h6-7,9-10,15-17,20H,2-5,8,11-13,22H2,1H3,(H,23,25).
What are the key properties of ethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate?
ethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate has a molecular weight of 358.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 120990507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).