[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

C21H26ClNO3 — CID 7787318

IUPAC[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)/C=C/c2cccc(Cl)c2)C1
InChIInChI=1S/C21H26ClNO3/c1-20(2)10-17-11-21(3,13-20)14-23(17)18(24)12-26-19(25)8-7-15-5-4-6-16(22)9-15/h4-9,17H,10-14H2,1-3H3/b8-7+/t17-,21-/m0/s1
InChIKeyXMSKZICRARHRRG-HTCWWEMQSA-N
MW375.90 g/mol
LogP4.32
Rot. Bonds4

About [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 7787318) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID7787318
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)/C=C/c2cccc(Cl)c2)C1
InChIInChI=1S/C21H26ClNO3/c1-20(2)10-17-11-21(3,13-20)14-23(17)18(24)12-26-19(25)8-7-15-5-4-6-16(22)9-15/h4-9,17H,10-14H2,1-3H3/b8-7+/t17-,21-/m0/s1
InChIKeyXMSKZICRARHRRG-HTCWWEMQSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate with MolForge

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Related Compounds

1-O-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-O-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-but-2-enedioate
CID 25389743
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 75466507
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 75585795
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 3527180
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8008166
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3,5-dichlorobenzoate
CID 2408442
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate
CID 23965203
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-amino-4-chlorobenzoate
CID 2412518
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-amino-4-chlorobenzoate
CID 2412519
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
CID 7758828
[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5137847
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-naphthalen-2-yloxyacetate
CID 7843419

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 7787318) is [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)/C=C/c2cccc(Cl)c2)C1.
What is the InChIKey of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is XMSKZICRARHRRG-HTCWWEMQSA-N. The full InChI is InChI=1S/C21H26ClNO3/c1-20(2)10-17-11-21(3,13-20)14-23(17)18(24)12-26-19(25)8-7-15-5-4-6-16(22)9-15/h4-9,17H,10-14H2,1-3H3/b8-7+/t17-,21-/m0/s1.
What are the key properties of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 375.90 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7787318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).