ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate

C18H22BrNO3 — CID 54230194

IUPACethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(CC2=Cc3ccc(OC)cc32)CC[C@@H]1Br
InChIInChI=1S/C18H22BrNO3/c1-3-23-18(21)16-11-20(7-6-17(16)19)10-13-8-12-4-5-14(22-2)9-15(12)13/h4-5,8-9,16-17H,3,6-7,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyQISFJJIKGOUZLY-IRXDYDNUSA-N
MW380.28 g/mol
LogP3.20
Rot. Bonds5

About ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate

ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate (PubChem CID 54230194) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate
PubChem CID54230194
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Nameethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(CC2=Cc3ccc(OC)cc32)CC[C@@H]1Br
InChIInChI=1S/C18H22BrNO3/c1-3-23-18(21)16-11-20(7-6-17(16)19)10-13-8-12-4-5-14(22-2)9-15(12)13/h4-5,8-9,16-17H,3,6-7,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyQISFJJIKGOUZLY-IRXDYDNUSA-N
XLogP3.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate (CID 54230194) is ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CN(CC2=Cc3ccc(OC)cc32)CC[C@@H]1Br.
What is the InChIKey of ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate?
The InChIKey is QISFJJIKGOUZLY-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-3-23-18(21)16-11-20(7-6-17(16)19)10-13-8-12-4-5-14(22-2)9-15(12)13/h4-5,8-9,16-17H,3,6-7,10-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate?
ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate has a molecular weight of 380.28 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-bromo-1-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 54230194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).