ethyl (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate

C17H21ClFNO2 — CID 58339514

IUPACethyl (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C(NCc2ccc(F)c(Cl)c2)[C@H]2CC[C@@H]1C2
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-XQOMNBSISA-N
MW325.81 g/mol
LogP3.55
Rot. Bonds5

About ethyl (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58339514) has the molecular formula C17H21ClFNO2 and a molecular weight of 325.81 g/mol. Its IUPAC name is ethyl (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58339514
Molecular FormulaC17H21ClFNO2
Molecular Weight325.81 g/mol
Exact Mass325.12
IUPAC Nameethyl (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C(NCc2ccc(F)c(Cl)c2)[C@H]2CC[C@@H]1C2
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-XQOMNBSISA-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

Analyze ethyl (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate (CID 58339514) is ethyl (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1C(NCc2ccc(F)c(Cl)c2)[C@H]2CC[C@@H]1C2.
What is the InChIKey of ethyl (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HNUUGLOJRDORBD-XQOMNBSISA-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 (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,4S)-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 (1R,4S)-3-[(3-chloro-4-fluorophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58339514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).