ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate

C17H21ClFNO2 — CID 69086292

IUPACethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C2CC[C@H](C2)C1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H21ClFNO2/c1-2-22-17(21)15-11-4-5-12(8-11)16(15)20-9-10-3-6-14(19)13(18)7-10/h3,6-7,11-12,15-16,20H,2,4-5,8-9H2,1H3/t11?,12-,15?,16?/m1/s1
InChIKeyHNUUGLOJRDORBD-SSNITUJLSA-N
MW325.81 g/mol
LogP3.55
Rot. Bonds5

About ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate

ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 69086292) has the molecular formula C17H21ClFNO2 and a molecular weight of 325.81 g/mol. Its IUPAC name is ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID69086292
Molecular FormulaC17H21ClFNO2
Molecular Weight325.81 g/mol
Exact Mass325.12
IUPAC Nameethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C2CC[C@H](C2)C1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H21ClFNO2/c1-2-22-17(21)15-11-4-5-12(8-11)16(15)20-9-10-3-6-14(19)13(18)7-10/h3,6-7,11-12,15-16,20H,2,4-5,8-9H2,1H3/t11?,12-,15?,16?/m1/s1
InChIKeyHNUUGLOJRDORBD-SSNITUJLSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.81
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1S,2R,3S,4R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 66658077
methyl (1S,4R)-3-[(4-fluoro-3-methylphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 67683763
ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoacetate
CID 62532273
3-[(3-chloro-4-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 65069500
ethyl (1S,2S,3R,4S)-3-[4-(2,4-dichlorophenoxy)butanoylamino]bicyclo[2.2.1]heptane-2-carboxylate
CID 25143943
ethyl (2R,3S,4R)-3-(2-methylpropylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 145490789
ethyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 62537294
methyl (2S,3R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate
CID 66673609
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156579
2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 103248806
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (CID 69086292) is ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1C2CC[C@H](C2)C1NCc1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HNUUGLOJRDORBD-SSNITUJLSA-N. The full InChI is InChI=1S/C17H21ClFNO2/c1-2-22-17(21)15-11-4-5-12(8-11)16(15)20-9-10-3-6-14(19)13(18)7-10/h3,6-7,11-12,15-16,20H,2,4-5,8-9H2,1H3/t11?,12-,15?,16?/m1/s1.
What are the key properties of ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 325.81 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 69086292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).