ethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate

C20H25Cl2NO4 — CID 25143943

IUPACethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H25Cl2NO4/c1-2-26-20(25)18-12-5-6-13(10-12)19(18)23-17(24)4-3-9-27-16-8-7-14(21)11-15(16)22/h7-8,11-13,18-19H,2-6,9-10H2,1H3,(H,23,24)/t12-,13-,18-,19+/m0/s1
InChIKeyAIWMCORXTJAWEA-BIPCEHGGSA-N
MW414.33 g/mol
LogP4.25
Rot. Bonds8

About ethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 25143943) has the molecular formula C20H25Cl2NO4 and a molecular weight of 414.33 g/mol. Its IUPAC name is ethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID25143943
Molecular FormulaC20H25Cl2NO4
Molecular Weight414.33 g/mol
Exact Mass413.12
IUPAC Nameethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H25Cl2NO4/c1-2-26-20(25)18-12-5-6-13(10-12)19(18)23-17(24)4-3-9-27-16-8-7-14(21)11-15(16)22/h7-8,11-13,18-19H,2-6,9-10H2,1H3,(H,23,24)/t12-,13-,18-,19+/m0/s1
InChIKeyAIWMCORXTJAWEA-BIPCEHGGSA-N
XLogP4.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dichlorophenoxy)-N-ethoxybutanamide
CID 52540404
4-(2,4-dichlorophenoxy)-N-(2-methylpiperidin-4-yl)butanamide;hydrochloride
CID 120600169
ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 69086292
4-(4-chloro-2-methylphenoxy)-N-cycloheptylbutanamide
CID 4248767
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide
CID 30600735
N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide
CID 98293049
4-(2,4-dichlorophenoxy)-N-(3-methoxypropyl)butanamide
CID 2227549
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
ethyl 3-[cyclopropyl-[4-(2,4-dichlorophenoxy)butanoyl]amino]-2-methylpropanoate
CID 84559248
4-(2-chloro-4-methylphenoxy)butanehydrazide
CID 54793096

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate (CID 25143943) is ethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AIWMCORXTJAWEA-BIPCEHGGSA-N. The full InChI is InChI=1S/C20H25Cl2NO4/c1-2-26-20(25)18-12-5-6-13(10-12)19(18)23-17(24)4-3-9-27-16-8-7-14(21)11-15(16)22/h7-8,11-13,18-19H,2-6,9-10H2,1H3,(H,23,24)/t12-,13-,18-,19+/m0/s1.
What are the key properties of ethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 414.33 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 25143943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).