ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate

C18H23NO4 — CID 129377005

IUPACethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C18H23NO4/c1-2-22-17(20)11-23-15-5-3-4-14(10-15)19-18(21)16-9-12-6-7-13(16)8-12/h3-5,10,12-13,16H,2,6-9,11H2,1H3,(H,19,21)/t12-,13-,16+/m0/s1
InChIKeyWCIQUPLJLMIALB-HEHGZKQESA-N
MW317.39 g/mol
LogP3.00
Rot. Bonds6

About ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate

ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate (PubChem CID 129377005) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate
PubChem CID129377005
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C18H23NO4/c1-2-22-17(20)11-23-15-5-3-4-14(10-15)19-18(21)16-9-12-6-7-13(16)8-12/h3-5,10,12-13,16H,2,6-9,11H2,1H3,(H,19,21)/t12-,13-,16+/m0/s1
InChIKeyWCIQUPLJLMIALB-HEHGZKQESA-N
XLogP3.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate 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

(1R,2R,4S)-N-(3-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878071
(1R,2R,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 839866
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
(1S,2S,4S)-N-(3-pyrazin-2-yloxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98752390
N-[3-(methylaminomethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 43601787
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141
ethyl 2-[3-(but-2-ynoylamino)phenoxy]acetate
CID 107991028
ethyl 2-[3-[[ethyl(methyl)carbamoyl]amino]phenoxy]acetate
CID 78917130
ethyl 2-[3-(tert-butylcarbamoylamino)phenoxy]acetate
CID 60970804
ethyl 2-[3-[[1-(4-fluorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
CID 47090980
N-[3-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 60803415
ethyl 2-[3-[[1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]phenoxy]acetate
CID 55676683

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate (CID 129377005) is ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate is CCOC(=O)COc1cccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate?
The InChIKey is WCIQUPLJLMIALB-HEHGZKQESA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-22-17(20)11-23-15-5-3-4-14(10-15)19-18(21)16-9-12-6-7-13(16)8-12/h3-5,10,12-13,16H,2,6-9,11H2,1H3,(H,19,21)/t12-,13-,16+/m0/s1.
What are the key properties of ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate?
ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate has a molecular weight of 317.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]phenoxy]acetate is sourced from PubChem (CID 129377005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).